3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C45H26N4 — CID 130259868

About 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 130259868) has the molecular formula C45H26N4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 130259868
• Molecular Formula: C45H26N4
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.22
• IUPAC Name: 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• SMILES: c1cc(-n2c3ccccc3c3ccncc32)cc(-n2c3c4ccccc4ccc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)c1
• InChI: InChI=1S/C45H26N4/c1-2-13-30-27(10-1)20-21-34-37-25-36-32-15-4-7-18-39(32)49-40-19-8-5-16-35(40)42(45(36)49)44(37)48(43(30)34)29-12-9-11-28(24-29)47-38-17-6-3-14-31(38)33-22-23-46-26-41(33)47/h1-26H
• InChIKey: PUCOLBBJKUEEBU-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 27.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 130259868) is 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is c1cc(-n2c3ccccc3c3ccncc32)cc(-n2c3c4ccccc4ccc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)c1.

What is the InChIKey of 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is PUCOLBBJKUEEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4/c1-2-13-30-27(10-1)20-21-34-37-25-36-32-15-4-7-18-39(32)49-40-19-8-5-16-35(40)42(45(36)49)44(37)48(43(30)34)29-12-9-11-28(24-29)47-38-17-6-3-14-31(38)33-22-23-46-26-41(33)47/h1-26H.

What are the key properties of 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 622.73 g/mol, XLogP of 11.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 130259868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).