12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

C54H32N2S — CID 134359112

IUPAC12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cccc(-n5c6ccccc6c6c7c8ccccc8c8ccccc8c7c7c8ccccc8sc7c65)c4)cc32)cc1
InChIInChI=1S/C54H32N2S/c1-2-16-35(17-3-1)55-45-26-11-8-21-39(45)40-30-29-34(32-47(40)55)33-15-14-18-36(31-33)56-46-27-12-9-24-43(46)51-49-41-22-6-4-19-37(41)38-20-5-7-23-42(38)50(49)52-44-25-10-13-28-48(44)57-54(52)53(51)56/h1-32H
InChIKeyAOYZYERWDDYESR-UHFFFAOYSA-N
MW740.93 g/mol
LogP15.38
Rot. Bonds3

About 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (PubChem CID 134359112) has the molecular formula C54H32N2S and a molecular weight of 740.93 g/mol. Its IUPAC name is 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

Molecular Properties

Compound Name12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
PubChem CID134359112
Molecular FormulaC54H32N2S
Molecular Weight740.93 g/mol
Exact Mass740.23
IUPAC Name12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cccc(-n5c6ccccc6c6c7c8ccccc8c8ccccc8c7c7c8ccccc8sc7c65)c4)cc32)cc1
InChIInChI=1S/C54H32N2S/c1-2-16-35(17-3-1)55-45-26-11-8-21-39(45)40-30-29-34(32-47(40)55)33-15-14-18-36(31-33)56-46-27-12-9-24-43(46)51-49-41-22-6-4-19-37(41)38-20-5-7-23-42(38)50(49)52-44-25-10-13-28-48(44)57-54(52)53(51)56/h1-32H
InChIKeyAOYZYERWDDYESR-UHFFFAOYSA-N
XLogP15.38
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene with MolForge

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Related Compounds

12-[3-(3-phenylphenyl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359076
12-(3-phenanthren-3-ylphenyl)-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359061
24-[3-(3-phenylphenyl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 155793719
12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene
CID 134364521
12-[3-(4-phenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359175
20-carbazol-9-yl-24-(4-phenylphenyl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038228
2-[9-(3-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510074
5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 134530228
21-phenyl-24-(9-phenylcarbazol-3-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 118200889
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940
10-phenyl-9-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 164827876
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765

Frequently Asked Questions

What is the IUPAC name of 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
The IUPAC name of 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (CID 134359112) is 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.
What is the SMILES notation for 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
The canonical SMILES for 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is c1ccc(-n2c3ccccc3c3ccc(-c4cccc(-n5c6ccccc6c6c7c8ccccc8c8ccccc8c7c7c8ccccc8sc7c65)c4)cc32)cc1.
What is the InChIKey of 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
The InChIKey is AOYZYERWDDYESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2S/c1-2-16-35(17-3-1)55-45-26-11-8-21-39(45)40-30-29-34(32-47(40)55)33-15-14-18-36(31-33)56-46-27-12-9-24-43(46)51-49-41-22-6-4-19-37(41)38-20-5-7-23-42(38)50(49)52-44-25-10-13-28-48(44)57-54(52)53(51)56/h1-32H.
What are the key properties of 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?
12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene has a molecular weight of 740.93 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 134359112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).