6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

C164H99N7O2S2 — CID 161423353

IUPAC6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ccccc6n7-c6ccc(-c7ccccc7)cc6)c5ccc43)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7cccc(-c8ccc9oc%10ccccc%10c9c8)c7)c6ccc54)ccc32)cc1.c1ccc2cc(-c3ccc(-n4c5ccccc5c5c6sc7c(ccc8c7c7ccccc7n8-c7ccc(-c8cccc9ccccc89)cc7)c6ccc54)cc3)ccc2c1
InChIInChI=1S/C60H35N3O2.C56H34N2S.C48H30N2S/c1-2-14-38(15-3-1)61-49-21-8-4-17-41(49)47-35-40(26-29-52(47)61)63-51-23-10-6-20-46(51)58-54(63)31-28-44-43-27-30-53-57(59(43)65-60(44)58)45-19-5-9-22-50(45)62(53)39-16-12-13-36(33-39)37-25-32-56-48(34-37)42-18-7-11-24-55(42)64-56;1-2-12-39-34-40(21-20-35(39)10-1)36-22-26-41(27-23-36)57-49-18-7-5-15-47(49)53-51(57)32-30-45-46-31-33-52-54(56(46)59-55(45)53)48-16-6-8-19-50(48)58(52)42-28-24-38(25-29-42)44-17-9-13-37-11-3-4-14-43(37)44;1-3-11-31(12-4-1)33-19-23-35(24-20-33)49-41-17-9-7-15-39(41)45-43(49)29-27-37-38-28-30-44-46(48(38)51-47(37)45)40-16-8-10-18-42(40)50(44)36-25-21-34(22-26-36)32-13-5-2-6-14-32/h1-35H;1-34H;1-30H
InChIKeyVXAJAOHRGSYIAH-UHFFFAOYSA-N
MW2263.78 g/mol
LogP45.92
Rot. Bonds12

About 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (PubChem CID 161423353) has the molecular formula C164H99N7O2S2 and a molecular weight of 2263.78 g/mol. Its IUPAC name is 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
PubChem CID161423353
Molecular FormulaC164H99N7O2S2
Molecular Weight2263.78 g/mol
Exact Mass2261.73
IUPAC Name6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ccccc6n7-c6ccc(-c7ccccc7)cc6)c5ccc43)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7cccc(-c8ccc9oc%10ccccc%10c9c8)c7)c6ccc54)ccc32)cc1.c1ccc2cc(-c3ccc(-n4c5ccccc5c5c6sc7c(ccc8c7c7ccccc7n8-c7ccc(-c8cccc9ccccc89)cc7)c6ccc54)cc3)ccc2c1
InChIInChI=1S/C60H35N3O2.C56H34N2S.C48H30N2S/c1-2-14-38(15-3-1)61-49-21-8-4-17-41(49)47-35-40(26-29-52(47)61)63-51-23-10-6-20-46(51)58-54(63)31-28-44-43-27-30-53-57(59(43)65-60(44)58)45-19-5-9-22-50(45)62(53)39-16-12-13-36(33-39)37-25-32-56-48(34-37)42-18-7-11-24-55(42)64-56;1-2-12-39-34-40(21-20-35(39)10-1)36-22-26-41(27-23-36)57-49-18-7-5-15-47(49)53-51(57)32-30-45-46-31-33-52-54(56(46)59-55(45)53)48-16-6-8-19-50(48)58(52)42-28-24-38(25-29-42)44-17-9-13-37-11-3-4-14-43(37)44;1-3-11-31(12-4-1)33-19-23-35(24-20-33)49-41-17-9-7-15-39(41)45-43(49)29-27-37-38-28-30-44-46(48(38)51-47(37)45)40-16-8-10-18-42(40)50(44)36-25-21-34(22-26-36)32-13-5-2-6-14-32/h1-35H;1-34H;1-30H
InChIKeyVXAJAOHRGSYIAH-UHFFFAOYSA-N
XLogP45.92
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms175
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002263.78
LogP ≤ 545.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
The IUPAC name of 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (CID 161423353) is 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ccccc6n7-c6ccc(-c7ccccc7)cc6)c5ccc43)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5c6oc7c(ccc8c7c7ccccc7n8-c7cccc(-c8ccc9oc%10ccccc%10c9c8)c7)c6ccc54)ccc32)cc1.c1ccc2cc(-c3ccc(-n4c5ccccc5c5c6sc7c(ccc8c7c7ccccc7n8-c7ccc(-c8cccc9ccccc89)cc7)c6ccc54)cc3)ccc2c1.
What is the InChIKey of 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
The InChIKey is VXAJAOHRGSYIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3O2.C56H34N2S.C48H30N2S/c1-2-14-38(15-3-1)61-49-21-8-4-17-41(49)47-35-40(26-29-52(47)61)63-51-23-10-6-20-46(51)58-54(63)31-28-44-43-27-30-53-57(59(43)65-60(44)58)45-19-5-9-22-50(45)62(53)39-16-12-13-36(33-39)37-25-32-56-48(34-37)42-18-7-11-24-55(42)64-56;1-2-12-39-34-40(21-20-35(39)10-1)36-22-26-41(27-23-36)57-49-18-7-5-15-47(49)53-51(57)32-30-45-46-31-33-52-54(56(46)59-55(45)53)48-16-6-8-19-50(48)58(52)42-28-24-38(25-29-42)44-17-9-13-37-11-3-4-14-43(37)44;1-3-11-31(12-4-1)33-19-23-35(24-20-33)49-41-17-9-7-15-39(41)45-43(49)29-27-37-38-28-30-44-46(48(38)51-47(37)45)40-16-8-10-18-42(40)50(44)36-25-21-34(22-26-36)32-13-5-2-6-14-32/h1-35H;1-34H;1-30H.
What are the key properties of 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene has a molecular weight of 2263.78 g/mol, XLogP of 45.92, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,24-bis(4-phenylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-(4-naphthalen-1-ylphenyl)-24-(4-naphthalen-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 161423353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).