2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C279H170N16OS — CID 158963313

IUPAC2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESc1cc(-c2ccncc2)nc(-n2c3ccccc3c3c4ccccc4c4cc(-c5ccc6ccccc6c5)c5ccccc5c4c32)c1.c1ccc(-c2cc3c4ccccc4c4c5ccccc5n(-c5cccc(-c6ccccn6)n5)c4c3c3ccccc23)cc1.c1ccc(-n2cc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6cc(-c7cccc8ccccc78)c7ccccc7c6c54)cc3)cn2)cc1.c1ccc2cc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)c5c4c4ccccc34)ccc2c1.c1ccc2cc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccc(-c7nc8ccccc8o7)cc6)c5c4c4ccccc34)ccc2c1.c1ccc2cc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccc(-c7nc8ccccc8s7)cc6)c5c4c4ccccc34)ccc2c1
InChIInChI=1S/C52H31N3.C49H31N3.C47H28N2O.C47H28N2S.C44H27N3.C40H25N3/c1-2-11-36-30-37(22-19-32(36)10-1)44-31-45-40-14-4-6-16-42(40)48-43-17-7-8-18-47(43)55(52(48)49(45)41-15-5-3-13-39(41)44)38-26-23-33(24-27-38)46-28-25-35-21-20-34-12-9-29-53-50(34)51(35)54-46;1-2-15-35(16-3-1)51-31-34(30-50-51)32-25-27-36(28-26-32)52-46-24-11-10-22-43(46)47-42-21-9-7-19-40(42)45-29-44(38-23-12-14-33-13-4-5-17-37(33)38)39-18-6-8-20-41(39)48(45)49(47)52;2*1-2-12-31-27-32(22-21-29(31)11-1)39-28-40-35-14-4-6-16-37(35)44-38-17-7-9-19-42(38)49(46(44)45(40)36-15-5-3-13-34(36)39)33-25-23-30(24-26-33)47-48-41-18-8-10-20-43(41)50-47;1-2-11-30-26-31(21-20-28(30)10-1)37-27-38-33-13-4-6-15-35(33)42-36-16-7-8-18-40(36)47(44(42)43(38)34-14-5-3-12-32(34)37)41-19-9-17-39(46-41)29-22-24-45-25-23-29;1-2-13-26(14-3-1)32-25-33-28-16-5-7-18-30(28)38-31-19-8-9-22-36(31)43(40(38)39(33)29-17-6-4-15-27(29)32)37-23-12-21-35(42-37)34-20-10-11-24-41-34/h1-31H;1-31H;2*1-28H;1-27H;1-25H
InChIKeyJMWUJHQQWMKRGZ-UHFFFAOYSA-N
MW3794.61 g/mol
LogP74.84
Rot. Bonds19

About 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 158963313) has the molecular formula C279H170N16OS and a molecular weight of 3794.61 g/mol. Its IUPAC name is 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
PubChem CID158963313
Molecular FormulaC279H170N16OS
Molecular Weight3794.61 g/mol
Exact Mass3791.35
IUPAC Name2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESc1cc(-c2ccncc2)nc(-n2c3ccccc3c3c4ccccc4c4cc(-c5ccc6ccccc6c5)c5ccccc5c4c32)c1.c1ccc(-c2cc3c4ccccc4c4c5ccccc5n(-c5cccc(-c6ccccn6)n5)c4c3c3ccccc23)cc1.c1ccc(-n2cc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6cc(-c7cccc8ccccc78)c7ccccc7c6c54)cc3)cn2)cc1.c1ccc2cc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)c5c4c4ccccc34)ccc2c1.c1ccc2cc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccc(-c7nc8ccccc8o7)cc6)c5c4c4ccccc34)ccc2c1.c1ccc2cc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccc(-c7nc8ccccc8s7)cc6)c5c4c4ccccc34)ccc2c1
InChIInChI=1S/C52H31N3.C49H31N3.C47H28N2O.C47H28N2S.C44H27N3.C40H25N3/c1-2-11-36-30-37(22-19-32(36)10-1)44-31-45-40-14-4-6-16-42(40)48-43-17-7-8-18-47(43)55(52(48)49(45)41-15-5-3-13-39(41)44)38-26-23-33(24-27-38)46-28-25-35-21-20-34-12-9-29-53-50(34)51(35)54-46;1-2-15-35(16-3-1)51-31-34(30-50-51)32-25-27-36(28-26-32)52-46-24-11-10-22-43(46)47-42-21-9-7-19-40(42)45-29-44(38-23-12-14-33-13-4-5-17-37(33)38)39-18-6-8-20-41(39)48(45)49(47)52;2*1-2-12-31-27-32(22-21-29(31)11-1)39-28-40-35-14-4-6-16-37(35)44-38-17-7-9-19-42(38)49(46(44)45(40)36-15-5-3-13-34(36)39)33-25-23-30(24-26-33)47-48-41-18-8-10-20-43(41)50-47;1-2-11-30-26-31(21-20-28(30)10-1)37-27-38-33-13-4-6-15-35(33)42-36-16-7-8-18-40(36)47(44(42)43(38)34-14-5-3-12-32(34)37)41-19-9-17-39(46-41)29-22-24-45-25-23-29;1-2-13-26(14-3-1)32-25-33-28-16-5-7-18-30(28)38-31-19-8-9-22-36(31)43(40(38)39(33)29-17-6-4-15-27(29)32)37-23-12-21-35(42-37)34-20-10-11-24-41-34/h1-31H;1-31H;2*1-28H;1-27H;1-25H
InChIKeyJMWUJHQQWMKRGZ-UHFFFAOYSA-N
XLogP74.84
TPSA163.66 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003794.61
LogP ≤ 574.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 158963313) is 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1cc(-c2ccncc2)nc(-n2c3ccccc3c3c4ccccc4c4cc(-c5ccc6ccccc6c5)c5ccccc5c4c32)c1.c1ccc(-c2cc3c4ccccc4c4c5ccccc5n(-c5cccc(-c6ccccn6)n5)c4c3c3ccccc23)cc1.c1ccc(-n2cc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6cc(-c7cccc8ccccc78)c7ccccc7c6c54)cc3)cn2)cc1.c1ccc2cc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)c5c4c4ccccc34)ccc2c1.c1ccc2cc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccc(-c7nc8ccccc8o7)cc6)c5c4c4ccccc34)ccc2c1.c1ccc2cc(-c3cc4c5ccccc5c5c6ccccc6n(-c6ccc(-c7nc8ccccc8s7)cc6)c5c4c4ccccc34)ccc2c1.
What is the InChIKey of 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The InChIKey is JMWUJHQQWMKRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3.C49H31N3.C47H28N2O.C47H28N2S.C44H27N3.C40H25N3/c1-2-11-36-30-37(22-19-32(36)10-1)44-31-45-40-14-4-6-16-42(40)48-43-17-7-8-18-47(43)55(52(48)49(45)41-15-5-3-13-39(41)44)38-26-23-33(24-27-38)46-28-25-35-21-20-34-12-9-29-53-50(34)51(35)54-46;1-2-15-35(16-3-1)51-31-34(30-50-51)32-25-27-36(28-26-32)52-46-24-11-10-22-43(46)47-42-21-9-7-19-40(42)45-29-44(38-23-12-14-33-13-4-5-17-37(33)38)39-18-6-8-20-41(39)48(45)49(47)52;2*1-2-12-31-27-32(22-21-29(31)11-1)39-28-40-35-14-4-6-16-37(35)44-38-17-7-9-19-42(38)49(46(44)45(40)36-15-5-3-13-34(36)39)33-25-23-30(24-26-33)47-48-41-18-8-10-20-43(41)50-47;1-2-11-30-26-31(21-20-28(30)10-1)37-27-38-33-13-4-6-15-35(33)42-36-16-7-8-18-40(36)47(44(42)43(38)34-14-5-3-12-32(34)37)41-19-9-17-39(46-41)29-22-24-45-25-23-29;1-2-13-26(14-3-1)32-25-33-28-16-5-7-18-30(28)38-31-19-8-9-22-36(31)43(40(38)39(33)29-17-6-4-15-27(29)32)37-23-12-21-35(42-37)34-20-10-11-24-41-34/h1-31H;1-31H;2*1-28H;1-27H;1-25H.
What are the key properties of 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 3794.61 g/mol, XLogP of 74.84, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzothiazole;2-[4-(19-naphthalen-2-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaen-3-yl)phenyl]-1,3-benzoxazole;19-naphthalen-2-yl-3-[4-(1,10-phenanthrolin-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-1-yl-3-[4-(1-phenylpyrazol-4-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-naphthalen-2-yl-3-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;19-phenyl-3-(6-pyridin-2-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 158963313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).