11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C40H33BN2 — CID 166005694

About 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 166005694) has the molecular formula C40H33BN2 and a molecular weight of 552.53 g/mol. Its IUPAC name is 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 166005694
• Molecular Formula: C40H33BN2
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.27
• IUPAC Name: 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccccc3)c3cc(-c4c(C)cccc4C)cc(c31)N2c1ccccc1
• InChI: InChI=1S/C40H33BN2/c1-26-18-20-35-33(22-26)41-34-23-27(2)19-21-36(34)43(32-16-9-6-10-17-32)38-25-30(39-28(3)12-11-13-29(39)4)24-37(40(38)41)42(35)31-14-7-5-8-15-31/h5-25H,1-4H3
• InChIKey: KNDNXSBCTPLNGR-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 166005694) is 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccccc3)c3cc(-c4c(C)cccc4C)cc(c31)N2c1ccccc1.

What is the InChIKey of 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is KNDNXSBCTPLNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BN2/c1-26-18-20-35-33(22-26)41-34-23-27(2)19-21-36(34)43(32-16-9-6-10-17-32)38-25-30(39-28(3)12-11-13-29(39)4)24-37(40(38)41)42(35)31-14-7-5-8-15-31/h5-25H,1-4H3.

What are the key properties of 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 552.53 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 166005694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).