N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine

C42H27N3 — CID 118188114

About N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine

N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine (PubChem CID 118188114) has the molecular formula C42H27N3 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine.

Molecular Properties

• Compound Name: N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
• PubChem CID: 118188114
• Molecular Formula: C42H27N3
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.22
• IUPAC Name: N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc(Nc5cc6c7ccccc7n7c8ccccc8c(c5)c67)cc4)ccc32)cc1
• InChI: InChI=1S/C42H27N3/c1-2-10-31(11-3-1)44-38-15-7-4-12-32(38)35-24-28(20-23-41(35)44)27-18-21-29(22-19-27)43-30-25-36-33-13-5-8-16-39(33)45-40-17-9-6-14-34(40)37(26-30)42(36)45/h1-26,43H
• InChIKey: BMUXRZCZNBMNQD-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 21.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine?

The IUPAC name of N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine (CID 118188114) is N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine.

What is the SMILES notation for N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine?

The canonical SMILES for N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine is c1ccc(-n2c3ccccc3c3cc(-c4ccc(Nc5cc6c7ccccc7n7c8ccccc8c(c5)c67)cc4)ccc32)cc1.

What is the InChIKey of N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine?

The InChIKey is BMUXRZCZNBMNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3/c1-2-10-31(11-3-1)44-38-15-7-4-12-32(38)35-24-28(20-23-41(35)44)27-18-21-29(22-19-27)43-30-25-36-33-13-5-8-16-39(33)45-40-17-9-6-14-34(40)37(26-30)42(36)45/h1-26,43H.

What are the key properties of N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine?

N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine has a molecular weight of 573.70 g/mol, XLogP of 11.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine is sourced from PubChem (CID 118188114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).