6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene

C51H31N3 — CID 130326339

About 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene

6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene (PubChem CID 130326339) has the molecular formula C51H31N3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene.

Molecular Properties

• Compound Name: 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene
• PubChem CID: 130326339
• Molecular Formula: C51H31N3
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.25
• IUPAC Name: 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c8c(cccc68)-c6ccncc6-7)ccc4n5-c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C51H31N3/c1-3-10-35(11-4-1)53-47-17-8-7-14-39(47)43-28-32(18-23-48(43)53)33-19-24-49-44(29-33)45-30-34(20-25-50(45)54(49)36-12-5-2-6-13-36)37-21-22-42-46-31-52-27-26-38(46)41-16-9-15-40(37)51(41)42/h1-31H
• InChIKey: PUBVGRKXWLUDOS-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene?

The IUPAC name of 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene (CID 130326339) is 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene.

What is the SMILES notation for 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene?

The canonical SMILES for 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c8c(cccc68)-c6ccncc6-7)ccc4n5-c4ccccc4)ccc32)cc1.

What is the InChIKey of 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene?

The InChIKey is PUBVGRKXWLUDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3/c1-3-10-35(11-4-1)53-47-17-8-7-14-39(47)43-28-32(18-23-48(43)53)33-19-24-49-44(29-33)45-30-34(20-25-50(45)54(49)36-12-5-2-6-13-36)37-21-22-42-46-31-52-27-26-38(46)41-16-9-15-40(37)51(41)42/h1-31H.

What are the key properties of 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene?

6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene has a molecular weight of 685.83 g/mol, XLogP of 13.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene is sourced from PubChem (CID 130326339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).