4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene

C42H25BrN2 — CID 135208931

About 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene

4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene (PubChem CID 135208931) has the molecular formula C42H25BrN2 and a molecular weight of 637.58 g/mol. Its IUPAC name is 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene.

Molecular Properties

• Compound Name: 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
• PubChem CID: 135208931
• Molecular Formula: C42H25BrN2
• Molecular Weight: 637.58 g/mol
• Exact Mass: 636.12
• IUPAC Name: 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
• SMILES: Brc1ccccc1-c1ccc2c3cccc4c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5n(c2c1)c43
• InChI: InChI=1S/C42H25BrN2/c43-37-15-6-4-11-30(37)28-17-20-32-33-13-8-14-34-36-24-27(19-22-40(36)45(42(33)34)41(32)25-28)26-18-21-39-35(23-26)31-12-5-7-16-38(31)44(39)29-9-2-1-3-10-29/h1-25H
• InChIKey: PWXPQCYBPWQHMS-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?

The IUPAC name of 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene (CID 135208931) is 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene.

What is the SMILES notation for 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?

The canonical SMILES for 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene is Brc1ccccc1-c1ccc2c3cccc4c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5n(c2c1)c43.

What is the InChIKey of 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?

The InChIKey is PWXPQCYBPWQHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BrN2/c43-37-15-6-4-11-30(37)28-17-20-32-33-13-8-14-34-36-24-27(19-22-40(36)45(42(33)34)41(32)25-28)26-18-21-39-35(23-26)31-12-5-7-16-38(31)44(39)29-9-2-1-3-10-29/h1-25H.

What are the key properties of 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene?

4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene has a molecular weight of 637.58 g/mol, XLogP of 12.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromophenyl)-15-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene is sourced from PubChem (CID 135208931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).