13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile

C41H25BN4 — CID 168759319

About 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile

13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile (PubChem CID 168759319) has the molecular formula C41H25BN4 and a molecular weight of 584.49 g/mol. Its IUPAC name is 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile.

Molecular Properties

• Compound Name: 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile
• PubChem CID: 168759319
• Molecular Formula: C41H25BN4
• Molecular Weight: 584.49 g/mol
• Exact Mass: 584.22
• IUPAC Name: 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c3ccc(C#N)c4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2ccc3c(c21)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C41H25BN4/c1-41(2)32-12-6-4-10-26(32)29-20-21-30-27-11-5-8-14-34(27)46(39(30)37(29)41)42-33-13-7-9-15-35(33)45-36-22-25(44-3)17-19-28(36)31-18-16-24(23-43)38(42)40(31)45/h4-22H,1-2H3
• InChIKey: BSZNSXSDULDCRU-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile?

The IUPAC name of 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile (CID 168759319) is 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile.

What is the SMILES notation for 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile?

The canonical SMILES for 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile is [C-]#[N+]c1ccc2c3ccc(C#N)c4c3n(c2c1)-c1ccccc1B4n1c2ccccc2c2ccc3c(c21)C(C)(C)c1ccccc1-3.

What is the InChIKey of 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile?

The InChIKey is BSZNSXSDULDCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25BN4/c1-41(2)32-12-6-4-10-26(32)29-20-21-30-27-11-5-8-14-34(27)46(39(30)37(29)41)42-33-13-7-9-15-35(33)45-36-22-25(44-3)17-19-28(36)31-18-16-24(23-43)38(42)40(31)45/h4-22H,1-2H3.

What are the key properties of 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile?

13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile has a molecular weight of 584.49 g/mol, XLogP of 8.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-isocyano-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-11-carbonitrile is sourced from PubChem (CID 168759319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).