2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C70H47N5 — CID 159833211

About 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 159833211) has the molecular formula C70H47N5 and a molecular weight of 958.18 g/mol. Its IUPAC name is 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
• PubChem CID: 159833211
• Molecular Formula: C70H47N5
• Molecular Weight: 958.18 g/mol
• Exact Mass: 957.38
• IUPAC Name: 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
• SMILES: c1ccc(N2c3ccc4ccccc4c3N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccc4ccccc4c32)cc1.c1ccc(N2c3ccc4ccccc4c3Nc3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C44H29N3.C26H18N2/c1-3-15-32(16-4-1)45-39-22-12-11-21-37(39)38-29-34(25-28-40(38)45)47-42-27-24-30-13-7-9-19-35(30)43(42)46(33-17-5-2-6-18-33)41-26-23-31-14-8-10-20-36(31)44(41)47;1-2-10-20(11-3-1)28-24-17-15-18-8-4-6-12-21(18)25(24)27-23-16-14-19-9-5-7-13-22(19)26(23)28/h1-29H;1-17,27H
• InChIKey: NNSJQAAMNGGQHA-UHFFFAOYSA-N
• XLogP: 19.86
• TPSA: 26.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.18
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

The IUPAC name of 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 159833211) is 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

What is the SMILES notation for 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

The canonical SMILES for 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc(N2c3ccc4ccccc4c3N(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccc4ccccc4c32)cc1.c1ccc(N2c3ccc4ccccc4c3Nc3ccc4ccccc4c32)cc1.

What is the InChIKey of 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

The InChIKey is NNSJQAAMNGGQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3.C26H18N2/c1-3-15-32(16-4-1)45-39-22-12-11-21-37(39)38-29-34(25-28-40(38)45)47-42-27-24-30-13-7-9-19-35(30)43(42)46(33-17-5-2-6-18-33)41-26-23-31-14-8-10-20-36(31)44(41)47;1-2-10-20(11-3-1)28-24-17-15-18-8-4-6-12-21(18)25(24)27-23-16-14-19-9-5-7-13-22(19)26(23)28/h1-29H;1-17,27H.

What are the key properties of 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?

2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 958.18 g/mol, XLogP of 19.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene;2-phenyl-13-(9-phenylcarbazol-3-yl)-2,13-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 159833211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).