4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C48H29N3 — CID 118422800

About 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 118422800) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 118422800
• Molecular Formula: C48H29N3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.24
• IUPAC Name: 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cc(-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)ccc54)ccc32)cc1
• InChI: InChI=1S/C48H29N3/c1-2-11-32(12-3-1)49-42-18-7-6-15-36(42)41-29-33(23-26-46(41)49)50-43-19-8-5-14-35(43)40-27-30(22-25-45(40)50)31-21-24-37-39-17-10-16-38-34-13-4-9-20-44(34)51(48(38)39)47(37)28-31/h1-29H
• InChIKey: XYVHZCAEJFQWSY-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 14.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 118422800) is 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cc(-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)ccc54)ccc32)cc1.

What is the InChIKey of 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is XYVHZCAEJFQWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-2-11-32(12-3-1)49-42-18-7-6-15-36(42)41-29-33(23-26-46(41)49)50-43-19-8-5-14-35(43)40-27-30(22-25-45(40)50)31-21-24-37-39-17-10-16-38-34-13-4-9-20-44(34)51(48(38)39)47(37)28-31/h1-29H.

What are the key properties of 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 647.78 g/mol, XLogP of 12.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 118422800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).