14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole

C238H149N17S3 — CID 159487618

IUPAC14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)ccc3s2)cc1.c1ccc(-c2nc3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)cc3s2)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3ccc(-c5cc(-c6ccncc6)nc(-c6ccncc6)c5)cc3)c2)nc2ccccc24)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3cccc(-c5nc6ccccc6s5)c3)c2)nc2ccccc24)cc1
InChIInChI=1S/C54H35N3.C52H33N5.3C44H27N3S/c1-4-15-38(16-5-1)48-34-42(35-49(55-48)39-17-6-2-7-18-39)37-29-27-36(28-30-37)40-19-14-20-41(33-40)54-46-31-32-51-53(52(46)44-23-10-12-25-47(44)56-54)45-24-11-13-26-50(45)57(51)43-21-8-3-9-22-43;1-2-11-41(12-3-1)57-48-16-7-5-14-43(48)51-49(57)22-21-44-50(51)42-13-4-6-15-45(42)56-52(44)39-10-8-9-38(31-39)34-17-19-35(20-18-34)40-32-46(36-23-27-53-28-24-36)55-47(33-40)37-25-29-54-30-26-37;1-3-12-28(13-4-1)44-46-37-27-30(22-25-40(37)48-44)29-14-11-15-31(26-29)43-35-23-24-39-42(41(35)33-18-7-9-20-36(33)45-43)34-19-8-10-21-38(34)47(39)32-16-5-2-6-17-32;1-3-12-28(13-4-1)44-46-37-24-22-30(27-40(37)48-44)29-14-11-15-31(26-29)43-35-23-25-39-42(41(35)33-18-7-9-20-36(33)45-43)34-19-8-10-21-38(34)47(39)32-16-5-2-6-17-32;1-2-16-32(17-3-1)47-38-22-8-5-19-34(38)42-39(47)25-24-35-41(42)33-18-4-6-20-36(33)45-43(35)30-14-10-12-28(26-30)29-13-11-15-31(27-29)44-46-37-21-7-9-23-40(37)48-44/h1-35H;1-33H;3*1-27H
InChIKeyLXTXVCVXXHEMKR-UHFFFAOYSA-N
MW3343.13 g/mol
LogP63.51
Rot. Bonds24

About 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole

14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole (PubChem CID 159487618) has the molecular formula C238H149N17S3 and a molecular weight of 3343.13 g/mol. Its IUPAC name is 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole
PubChem CID159487618
Molecular FormulaC238H149N17S3
Molecular Weight3343.13 g/mol
Exact Mass3340.13
IUPAC Name14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)ccc3s2)cc1.c1ccc(-c2nc3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)cc3s2)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3ccc(-c5cc(-c6ccncc6)nc(-c6ccncc6)c5)cc3)c2)nc2ccccc24)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3cccc(-c5nc6ccccc6s5)c3)c2)nc2ccccc24)cc1
InChIInChI=1S/C54H35N3.C52H33N5.3C44H27N3S/c1-4-15-38(16-5-1)48-34-42(35-49(55-48)39-17-6-2-7-18-39)37-29-27-36(28-30-37)40-19-14-20-41(33-40)54-46-31-32-51-53(52(46)44-23-10-12-25-47(44)56-54)45-24-11-13-26-50(45)57(51)43-21-8-3-9-22-43;1-2-11-41(12-3-1)57-48-16-7-5-14-43(48)51-49(57)22-21-44-50(51)42-13-4-6-15-45(42)56-52(44)39-10-8-9-38(31-39)34-17-19-35(20-18-34)40-32-46(36-23-27-53-28-24-36)55-47(33-40)37-25-29-54-30-26-37;1-3-12-28(13-4-1)44-46-37-27-30(22-25-40(37)48-44)29-14-11-15-31(26-29)43-35-23-24-39-42(41(35)33-18-7-9-20-36(33)45-43)34-19-8-10-21-38(34)47(39)32-16-5-2-6-17-32;1-3-12-28(13-4-1)44-46-37-24-22-30(27-40(37)48-44)29-14-11-15-31(26-29)43-35-23-25-39-42(41(35)33-18-7-9-20-36(33)45-43)34-19-8-10-21-38(34)47(39)32-16-5-2-6-17-32;1-2-16-32(17-3-1)47-38-22-8-5-19-34(38)42-39(47)25-24-35-41(42)33-18-4-6-20-36(33)45-43(35)30-14-10-12-28(26-30)29-13-11-15-31(27-29)44-46-37-21-7-9-23-40(37)48-44/h1-35H;1-33H;3*1-27H
InChIKeyLXTXVCVXXHEMKR-UHFFFAOYSA-N
XLogP63.51
TPSA179.33 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003343.13
LogP ≤ 563.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole (CID 159487618) is 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2cc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)cc3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)ccc3s2)cc1.c1ccc(-c2nc3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)cc3s2)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3ccc(-c5cc(-c6ccncc6)nc(-c6ccncc6)c5)cc3)c2)nc2ccccc24)cc1.c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2cccc(-c3cccc(-c5nc6ccccc6s5)c3)c2)nc2ccccc24)cc1.
What is the InChIKey of 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole?
The InChIKey is LXTXVCVXXHEMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3.C52H33N5.3C44H27N3S/c1-4-15-38(16-5-1)48-34-42(35-49(55-48)39-17-6-2-7-18-39)37-29-27-36(28-30-37)40-19-14-20-41(33-40)54-46-31-32-51-53(52(46)44-23-10-12-25-47(44)56-54)45-24-11-13-26-50(45)57(51)43-21-8-3-9-22-43;1-2-11-41(12-3-1)57-48-16-7-5-14-43(48)51-49(57)22-21-44-50(51)42-13-4-6-15-45(42)56-52(44)39-10-8-9-38(31-39)34-17-19-35(20-18-34)40-32-46(36-23-27-53-28-24-36)55-47(33-40)37-25-29-54-30-26-37;1-3-12-28(13-4-1)44-46-37-27-30(22-25-40(37)48-44)29-14-11-15-31(26-29)43-35-23-24-39-42(41(35)33-18-7-9-20-36(33)45-43)34-19-8-10-21-38(34)47(39)32-16-5-2-6-17-32;1-3-12-28(13-4-1)44-46-37-24-22-30(27-40(37)48-44)29-14-11-15-31(26-29)43-35-23-25-39-42(41(35)33-18-7-9-20-36(33)45-43)34-19-8-10-21-38(34)47(39)32-16-5-2-6-17-32;1-2-16-32(17-3-1)47-38-22-8-5-19-34(38)42-39(47)25-24-35-41(42)33-18-4-6-20-36(33)45-43(35)30-14-10-12-28(26-30)29-13-11-15-31(27-29)44-46-37-21-7-9-23-40(37)48-44/h1-35H;1-33H;3*1-27H.
What are the key properties of 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole?
14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole has a molecular weight of 3343.13 g/mol, XLogP of 63.51, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;2-[3-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-1,3-benzothiazole;2-phenyl-5-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole;2-phenyl-6-[3-(9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 159487618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).