8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C42H35BN2 — CID 174117135

About 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 174117135) has the molecular formula C42H35BN2 and a molecular weight of 578.57 g/mol. Its IUPAC name is 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 174117135
• Molecular Formula: C42H35BN2
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.29
• IUPAC Name: 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: C1=CCC(N2c3cc(C4CC=CCC4)ccc3B3c4ccccc4N(c4ccccc4)c4cc(-c5ccccc5)cc2c43)C=C1
• InChI: InChI=1S/C42H35BN2/c1-5-15-30(16-6-1)32-25-26-37-39(27-32)45(35-21-11-4-12-22-35)41-29-33(31-17-7-2-8-18-31)28-40-42(41)43(37)36-23-13-14-24-38(36)44(40)34-19-9-3-10-20-34/h1-5,7-14,17-21,23-30,35H,6,15-16,22H2
• InChIKey: FTSKUFZWIPUUQS-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 174117135) is 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is C1=CCC(N2c3cc(C4CC=CCC4)ccc3B3c4ccccc4N(c4ccccc4)c4cc(-c5ccccc5)cc2c43)C=C1.

What is the InChIKey of 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is FTSKUFZWIPUUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2/c1-5-15-30(16-6-1)32-25-26-37-39(27-32)45(35-21-11-4-12-22-35)41-29-33(31-17-7-2-8-18-31)28-40-42(41)43(37)36-23-13-14-24-38(36)44(40)34-19-9-3-10-20-34/h1-5,7-14,17-21,23-30,35H,6,15-16,22H2.

What are the key properties of 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 578.57 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 174117135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).