12-[4-(9-phenylcarbazol-3-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 134359054

IUPAC12-[4-(9-phenylcarbazol-3-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(-n2c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6c7c8ccccc8c8ccccc8c7c7c8ccccc8sc7c65)cc4)ccc32)cc1
InChIInChI=1S/C54H32N2S/c1-2-14-35(15-3-1)55-45-23-11-8-18-39(45)44-32-34(28-31-47(44)55)33-26-29-36(30-27-33)56-46-24-12-9-21-42(46)51-49-40-19-6-4-16-37(40)38-17-5-7-20-41(38)50(49)52-43-22-10-13-25-48(43)57-54(52)53(51)56/h1-32H
InChIKeyKXBBIAHJNVWFDV-UHFFFAOYSA-N
MW740.93 g/mol
LogP15.38
Rot. Bonds3

About 12-[4-(9-phenylcarbazol-3-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-[4-(9-phenylcarbazol-3-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 134359054) has the molecular formula C54H32N2S and a molecular weight of 740.93 g/mol. Its IUPAC name is 12-[4-(9-phenylcarbazol-3-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-[4-(9-phenylcarbazol-3-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 CID134359054
Molecular FormulaC54H32N2S
Molecular Weight740.93 g/mol
Exact Mass740.23
IUPAC Name12-[4-(9-phenylcarbazol-3-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(-n2c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6c7c8ccccc8c8ccccc8c7c7c8ccccc8sc7c65)cc4)ccc32)cc1
InChIInChI=1S/C54H32N2S/c1-2-14-35(15-3-1)55-45-23-11-8-18-39(45)44-32-34(28-31-47(44)55)33-26-29-36(30-27-33)56-46-24-12-9-21-42(46)51-49-40-19-6-4-16-37(40)38-17-5-7-20-41(38)50(49)52-43-22-10-13-25-48(43)57-54(52)53(51)56/h1-32H
InChIKeyKXBBIAHJNVWFDV-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-[4-(9-phenylcarbazol-3-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

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(9-phenylcarbazol-3-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-[4-(9-phenylcarbazol-3-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 134359054) is 12-[4-(9-phenylcarbazol-3-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-[4-(9-phenylcarbazol-3-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-[4-(9-phenylcarbazol-3-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(-n2c3ccccc3c3cc(-c4ccc(-n5c6ccccc6c6c7c8ccccc8c8ccccc8c7c7c8ccccc8sc7c65)cc4)ccc32)cc1.
What is the InChIKey of 12-[4-(9-phenylcarbazol-3-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 KXBBIAHJNVWFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2S/c1-2-14-35(15-3-1)55-45-23-11-8-18-39(45)44-32-34(28-31-47(44)55)33-26-29-36(30-27-33)56-46-24-12-9-21-42(46)51-49-40-19-6-4-16-37(40)38-17-5-7-20-41(38)50(49)52-43-22-10-13-25-48(43)57-54(52)53(51)56/h1-32H.
What are the key properties of 12-[4-(9-phenylcarbazol-3-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-[4-(9-phenylcarbazol-3-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-[4-(9-phenylcarbazol-3-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 134359054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).