4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

C51H31N3 — CID 130325890

About 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (PubChem CID 130325890) has the molecular formula C51H31N3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

Molecular Properties

• Compound Name: 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
• PubChem CID: 130325890
• Molecular Formula: C51H31N3
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.25
• IUPAC Name: 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccc(-c6ncc7c8c(cccc68)-c6ccccc6-7)cc4n5-c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C51H31N3/c1-3-12-35(13-4-1)53-46-21-10-9-18-39(46)43-28-32(23-26-47(43)53)33-24-27-48-44(29-33)40-25-22-34(30-49(40)54(48)36-14-5-2-6-15-36)51-42-20-11-19-41-37-16-7-8-17-38(37)45(31-52-51)50(41)42/h1-31H
• InChIKey: AUYMWDHNVTZXEZ-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 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The IUPAC name of 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (CID 130325890) is 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

What is the SMILES notation for 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The canonical SMILES for 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccc(-c6ncc7c8c(cccc68)-c6ccccc6-7)cc4n5-c4ccccc4)ccc32)cc1.

What is the InChIKey of 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

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

What are the key properties of 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-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 4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is sourced from PubChem (CID 130325890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).