9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

C42H22N4 — CID 130260221

About 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 130260221) has the molecular formula C42H22N4 and a molecular weight of 582.67 g/mol. Its IUPAC name is 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• PubChem CID: 130260221
• Molecular Formula: C42H22N4
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.18
• IUPAC Name: 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• SMILES: c1ccc2c(c1)ccc1c2c2c3c4ccccc4n(-c4ccc5c6c(cccc46)-c4nccnc4-5)c3cc3c4ccccc4n1c32
• InChI: InChI=1S/C42H22N4/c1-2-9-24-23(8-1)16-18-34-37(24)39-38-27-11-4-6-15-32(27)45(35(38)22-30-25-10-3-5-14-31(25)46(34)42(30)39)33-19-17-29-36-26(33)12-7-13-28(36)40-41(29)44-21-20-43-40/h1-22H
• InChIKey: FFPIVCOKWWQCBK-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (CID 130260221) is 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is c1ccc2c(c1)ccc1c2c2c3c4ccccc4n(-c4ccc5c6c(cccc46)-c4nccnc4-5)c3cc3c4ccccc4n1c32.

What is the InChIKey of 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The InChIKey is FFPIVCOKWWQCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N4/c1-2-9-24-23(8-1)16-18-34-37(24)39-38-27-11-4-6-15-32(27)45(35(38)22-30-25-10-3-5-14-31(25)46(34)42(30)39)33-19-17-29-36-26(33)12-7-13-28(36)40-41(29)44-21-20-43-40/h1-22H.

What are the key properties of 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene has a molecular weight of 582.67 g/mol, XLogP of 10.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 130260221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).