12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

C50H30N4 — CID 122466417

About 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene

12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (PubChem CID 122466417) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

Molecular Properties

• Compound Name: 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
• PubChem CID: 122466417
• Molecular Formula: C50H30N4
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.25
• IUPAC Name: 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ncc6c(n5)-c5cccc7cccc-6c57)cc4)ccc32)cc1
• InChI: InChI=1S/C50H30N4/c1-2-12-35(13-3-1)53-44-18-6-4-14-37(44)41-28-33(22-26-46(41)53)34-23-27-47-42(29-34)38-15-5-7-19-45(38)54(47)36-24-20-32(21-25-36)50-51-30-43-39-16-8-10-31-11-9-17-40(48(31)39)49(43)52-50/h1-30H
• InChIKey: ZQKBYVXBNNKRKH-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The IUPAC name of 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene (CID 122466417) is 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene.

What is the SMILES notation for 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The canonical SMILES for 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ncc6c(n5)-c5cccc7cccc-6c57)cc4)ccc32)cc1.

What is the InChIKey of 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

The InChIKey is ZQKBYVXBNNKRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-2-12-35(13-3-1)53-44-18-6-4-14-37(44)41-28-33(22-26-46(41)53)34-23-27-47-42(29-34)38-15-5-7-19-45(38)54(47)36-24-20-32(21-25-36)50-51-30-43-39-16-8-10-31-11-9-17-40(48(31)39)49(43)52-50/h1-30H.

What are the key properties of 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene?

12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene has a molecular weight of 686.82 g/mol, XLogP of 12.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-11,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene is sourced from PubChem (CID 122466417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).