9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile

C34H20BN3 — CID 156881576

About 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile

9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile (PubChem CID 156881576) has the molecular formula C34H20BN3 and a molecular weight of 481.37 g/mol. Its IUPAC name is 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile.

Molecular Properties

• Compound Name: 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile
• PubChem CID: 156881576
• Molecular Formula: C34H20BN3
• Molecular Weight: 481.37 g/mol
• Exact Mass: 481.18
• IUPAC Name: 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile
• SMILES: CC12c3ccccc3B(n3c4c(C#N)cccc4c4cccc(C#N)c43)c3cccc(c31)-c1ccccc12
• InChI: InChI=1S/C34H20BN3/c1-34-27-15-3-2-11-23(27)24-12-8-18-30(31(24)34)35(29-17-5-4-16-28(29)34)38-32-21(19-36)9-6-13-25(32)26-14-7-10-22(20-37)33(26)38/h2-18H,1H3
• InChIKey: JCRXREZLBWQXRU-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 52.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.37
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile?

The IUPAC name of 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile (CID 156881576) is 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile.

What is the SMILES notation for 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile?

The canonical SMILES for 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile is CC12c3ccccc3B(n3c4c(C#N)cccc4c4cccc(C#N)c43)c3cccc(c31)-c1ccccc12.

What is the InChIKey of 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile?

The InChIKey is JCRXREZLBWQXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20BN3/c1-34-27-15-3-2-11-23(27)24-12-8-18-30(31(24)34)35(29-17-5-4-16-28(29)34)38-32-21(19-36)9-6-13-25(32)26-14-7-10-22(20-37)33(26)38/h2-18H,1H3.

What are the key properties of 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile?

9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile has a molecular weight of 481.37 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1-methyl-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)carbazole-1,8-dicarbonitrile is sourced from PubChem (CID 156881576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).