6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile

C40H21N3 — CID 168897106

About 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile

6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile (PubChem CID 168897106) has the molecular formula C40H21N3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile.

Molecular Properties

• Compound Name: 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile
• PubChem CID: 168897106
• Molecular Formula: C40H21N3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.17
• IUPAC Name: 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)C1c3ccccc3C2c2c(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)cc(C#N)cc21
• InChI: InChI=1S/C40H21N3/c41-20-22-12-14-29-33(16-22)37-27-7-1-2-8-28(27)38(29)39-32(17-23(21-42)18-34(37)39)24-13-15-26-31-10-5-9-30-25-6-3-4-11-35(25)43(40(30)31)36(26)19-24/h1-19,37-38H
• InChIKey: WDCJFOHAZUTAMN-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 51.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile?

The IUPAC name of 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile (CID 168897106) is 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile.

What is the SMILES notation for 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile?

The canonical SMILES for 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile is N#Cc1ccc2c(c1)C1c3ccccc3C2c2c(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)cc(C#N)cc21.

What is the InChIKey of 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile?

The InChIKey is WDCJFOHAZUTAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3/c41-20-22-12-14-29-33(16-22)37-27-7-1-2-8-28(27)38(29)39-32(17-23(21-42)18-34(37)39)24-13-15-26-31-10-5-9-30-25-6-3-4-11-35(25)43(40(30)31)36(26)19-24/h1-19,37-38H.

What are the key properties of 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile?

6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile has a molecular weight of 543.63 g/mol, XLogP of 9.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15,17,19-nonaene-4,12-dicarbonitrile is sourced from PubChem (CID 168897106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).