cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane

C60H97BN2 — CID 158313749

About cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane

cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane (PubChem CID 158313749) has the molecular formula C60H97BN2 and a molecular weight of 857.26 g/mol. Its IUPAC name is cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane.

Molecular Properties

• Compound Name: cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane
• PubChem CID: 158313749
• Molecular Formula: C60H97BN2
• Molecular Weight: 857.26 g/mol
• Exact Mass: 856.77
• IUPAC Name: cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane
• SMILES: C1CCC(C2CCCCC2)CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C30H21BN2.C12H22.9C2H6/c1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31;1-3-7-11(8-4-1)12-9-5-2-6-10-12;9*1-2/h1-21H;11-12H,1-10H2;9*1-2H3
• InChIKey: GNZODGJWRROKMH-UHFFFAOYSA-N
• XLogP: 19.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.26
LogP ≤ 5	19.15
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 cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane?

The IUPAC name of cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane (CID 158313749) is cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane.

What is the SMILES notation for cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane?

The canonical SMILES for cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane is C1CCC(C2CCCCC2)CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane?

The InChIKey is GNZODGJWRROKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BN2.C12H22.9C2H6/c1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31;1-3-7-11(8-4-1)12-9-5-2-6-10-12;9*1-2/h1-21H;11-12H,1-10H2;9*1-2H3.

What are the key properties of cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane?

cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane has a molecular weight of 857.26 g/mol, XLogP of 19.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylcyclohexane;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;ethane is sourced from PubChem (CID 158313749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).