4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C54H33N3S — CID 164795212

IUPAC4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6c7cccc8c7n(c6c5)-c5ccccc5S8)cc4)ccc32)cc1
InChIInChI=1S/C54H33N3S/c1-2-11-38(12-3-1)55-46-16-6-4-13-40(46)44-31-35(24-29-48(44)55)36-25-30-49-45(32-36)41-14-5-7-17-47(41)56(49)39-26-21-34(22-27-39)37-23-28-42-43-15-10-20-53-54(43)57(51(42)33-37)50-18-8-9-19-52(50)58-53/h1-33H
InChIKeyJYBMXKBEEFCHSS-UHFFFAOYSA-N
MW755.95 g/mol
LogP14.78
Rot. Bonds4

About 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 164795212) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID164795212
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6c7cccc8c7n(c6c5)-c5ccccc5S8)cc4)ccc32)cc1
InChIInChI=1S/C54H33N3S/c1-2-11-38(12-3-1)55-46-16-6-4-13-40(46)44-31-35(24-29-48(44)55)36-25-30-49-45(32-36)41-14-5-7-17-47(41)56(49)39-26-21-34(22-27-39)37-23-28-42-43-15-10-20-53-54(43)57(51(42)33-37)50-18-8-9-19-52(50)58-53/h1-33H
InChIKeyJYBMXKBEEFCHSS-UHFFFAOYSA-N
XLogP14.78
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

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CID 165041671
2,7-diphenyl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
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6-(9-phenylcarbazol-3-yl)-2,9-bis(4-phenylphenyl)carbazole
CID 137400811
3,6-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084405
3-(9-phenylcarbazol-2-yl)-9-[4-[2-[9-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazole
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2-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 162164191
2-phenyl-9-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole;2-phenyl-9-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole;3-phenyl-9-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 164795212) is 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6c7cccc8c7n(c6c5)-c5ccccc5S8)cc4)ccc32)cc1.
What is the InChIKey of 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is JYBMXKBEEFCHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-2-11-38(12-3-1)55-46-16-6-4-13-40(46)44-31-35(24-29-48(44)55)36-25-30-49-45(32-36)41-14-5-7-17-47(41)56(49)39-26-21-34(22-27-39)37-23-28-42-43-15-10-20-53-54(43)57(51(42)33-37)50-18-8-9-19-52(50)58-53/h1-33H.
What are the key properties of 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 755.95 g/mol, XLogP of 14.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-13-thia-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 164795212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).