18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C54H32N4S — CID 137456715

IUPAC18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6cccc(-c7cnc8c(n7)sc7c9ccccc9c9ccccc9c87)c6)c5c4)ccc32)cc1
InChIInChI=1S/C54H32N4S/c1-2-14-36(15-3-1)57-48-24-11-9-20-41(48)45-30-33(26-28-49(45)57)34-25-27-42-40-19-8-10-23-47(40)58(50(42)31-34)37-16-12-13-35(29-37)46-32-55-52-51-43-21-6-4-17-38(43)39-18-5-7-22-44(39)53(51)59-54(52)56-46/h1-32H
InChIKeyXGERXTKHJIWYBA-UHFFFAOYSA-N
MW768.95 g/mol
LogP14.68
Rot. Bonds4

About 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 137456715) has the molecular formula C54H32N4S and a molecular weight of 768.95 g/mol. Its IUPAC name is 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID137456715
Molecular FormulaC54H32N4S
Molecular Weight768.95 g/mol
Exact Mass768.23
IUPAC Name18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6cccc(-c7cnc8c(n7)sc7c9ccccc9c9ccccc9c87)c6)c5c4)ccc32)cc1
InChIInChI=1S/C54H32N4S/c1-2-14-36(15-3-1)57-48-24-11-9-20-41(48)45-30-33(26-28-49(45)57)34-25-27-42-40-19-8-10-23-47(40)58(50(42)31-34)37-16-12-13-35(29-37)46-32-55-52-51-43-21-6-4-17-38(43)39-18-5-7-22-44(39)53(51)59-54(52)56-46/h1-32H
InChIKeyXGERXTKHJIWYBA-UHFFFAOYSA-N
XLogP14.68
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

6,11-diphenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 118682663
3-[3-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 159743205
3-(9-phenylcarbazol-2-yl)-9-[3-(6-triphenylen-2-yl-2-pyridinyl)phenyl]carbazole
CID 118509091
3-(3-carbazol-9-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 58410317
17-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 137456829
3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064112
2-[3-(3-phenylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369583
3-[3-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 118682647
6,11-dinaphthalen-1-yl-3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063953
3-[3-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064106
3-[3-[6-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063863
3-[3-[4-[3-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064044

Frequently Asked Questions

What is the IUPAC name of 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 137456715) is 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6cccc(-c7cnc8c(n7)sc7c9ccccc9c9ccccc9c87)c6)c5c4)ccc32)cc1.
What is the InChIKey of 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is XGERXTKHJIWYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4S/c1-2-14-36(15-3-1)57-48-24-11-9-20-41(48)45-30-33(26-28-49(45)57)34-25-27-42-40-19-8-10-23-47(40)58(50(42)31-34)37-16-12-13-35(29-37)46-32-55-52-51-43-21-6-4-17-38(43)39-18-5-7-22-44(39)53(51)59-54(52)56-46/h1-32H.
What are the key properties of 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 768.95 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 137456715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).