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

C48H28N4S — CID 137456829

IUPAC17-[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
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cnc5sc6c7ccccc7c7ccccc7c6c5n4)ccc32)cc1
InChIInChI=1S/C48H28N4S/c1-2-12-31(13-3-1)51-40-20-10-8-16-34(40)38-26-29(22-24-42(38)51)30-23-25-43-39(27-30)35-17-9-11-21-41(35)52(43)44-28-49-48-46(50-44)45-36-18-6-4-14-32(36)33-15-5-7-19-37(33)47(45)53-48/h1-28H
InChIKeyQVQSPLPKOMNCAK-UHFFFAOYSA-N
MW692.85 g/mol
LogP13.01
Rot. Bonds3

About 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

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 (PubChem CID 137456829) has the molecular formula C48H28N4S and a molecular weight of 692.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[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
PubChem CID137456829
Molecular FormulaC48H28N4S
Molecular Weight692.85 g/mol
Exact Mass692.20
IUPAC Name17-[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
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cnc5sc6c7ccccc7c7ccccc7c6c5n4)ccc32)cc1
InChIInChI=1S/C48H28N4S/c1-2-12-31(13-3-1)51-40-20-10-8-16-34(40)38-26-29(22-24-42(38)51)30-23-25-43-39(27-30)35-17-9-11-21-41(35)52(43)44-28-49-48-46(50-44)45-36-18-6-4-14-32(36)33-15-5-7-19-37(33)47(45)53-48/h1-28H
InChIKeyQVQSPLPKOMNCAK-UHFFFAOYSA-N
XLogP13.01
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cnc5sc6c7ccccc7c7ccccc7c6c5n4)ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is QVQSPLPKOMNCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4S/c1-2-12-31(13-3-1)51-40-20-10-8-16-34(40)38-26-29(22-24-42(38)51)30-23-25-43-39(27-30)35-17-9-11-21-41(35)52(43)44-28-49-48-46(50-44)45-36-18-6-4-14-32(36)33-15-5-7-19-37(33)47(45)53-48/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 692.85 g/mol, XLogP of 13.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137456829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).