15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C52H30N4S — CID 129296915

IUPAC15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8cc9ccccc9c9ccccc89)c7c6)ccc54)nc-2c13
InChIInChI=1S/C52H30N4S/c1-2-13-34-33(12-1)30-47(36-15-4-3-14-35(34)36)55-43-20-8-5-16-37(43)39-26-24-32(29-46(39)55)31-25-27-45-41(28-31)38-17-6-9-21-44(38)56(45)52-53-42-19-11-23-49-50(42)51(54-52)40-18-7-10-22-48(40)57-49/h1-30H
InChIKeyXFSJRXSMNIYYMP-UHFFFAOYSA-N
MW742.91 g/mol
LogP13.93
Rot. Bonds3

About 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 129296915) has the molecular formula C52H30N4S and a molecular weight of 742.91 g/mol. Its IUPAC name is 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID129296915
Molecular FormulaC52H30N4S
Molecular Weight742.91 g/mol
Exact Mass742.22
IUPAC Name15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8cc9ccccc9c9ccccc89)c7c6)ccc54)nc-2c13
InChIInChI=1S/C52H30N4S/c1-2-13-34-33(12-1)30-47(36-15-4-3-14-35(34)36)55-43-20-8-5-16-37(43)39-26-24-32(29-46(39)55)31-25-27-45-41(28-31)38-17-6-9-21-44(38)56(45)52-53-42-19-11-23-49-50(42)51(54-52)40-18-7-10-22-48(40)57-49/h1-30H
InChIKeyXFSJRXSMNIYYMP-UHFFFAOYSA-N
XLogP13.93
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.91
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 129296915) is 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8cc9ccccc9c9ccccc89)c7c6)ccc54)nc-2c13.
What is the InChIKey of 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is XFSJRXSMNIYYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4S/c1-2-13-34-33(12-1)30-47(36-15-4-3-14-35(34)36)55-43-20-8-5-16-37(43)39-26-24-32(29-46(39)55)31-25-27-45-41(28-31)38-17-6-9-21-44(38)56(45)52-53-42-19-11-23-49-50(42)51(54-52)40-18-7-10-22-48(40)57-49/h1-30H.
What are the key properties of 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 742.91 g/mol, XLogP of 13.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(9-phenanthren-9-ylcarbazol-2-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 129296915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).