4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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

C54H61BN2 — CID 153497175

IUPAC4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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
SMILESc1ccc2c(c1)B1c3cc(C4CCCCC4)ccc3N(c3ccc(C4CCCCC4)cc3)c3cc(C4CCCCC4)cc(c31)N2c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C54H61BN2/c1-5-15-38(16-6-1)42-25-30-46(31-26-42)56-50-24-14-13-23-48(50)55-49-35-44(40-19-9-3-10-20-40)29-34-51(49)57(47-32-27-43(28-33-47)39-17-7-2-8-18-39)53-37-45(36-52(56)54(53)55)41-21-11-4-12-22-41/h13-14,23-41H,1-12,15-22H2
InChIKeyVIWKUAZTIAKYCQ-UHFFFAOYSA-N
MW748.91 g/mol
LogP13.96
Rot. Bonds6

About 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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

4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 153497175) has the molecular formula C54H61BN2 and a molecular weight of 748.91 g/mol. Its IUPAC name is 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 Name4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 CID153497175
Molecular FormulaC54H61BN2
Molecular Weight748.91 g/mol
Exact Mass748.49
IUPAC Name4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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
SMILESc1ccc2c(c1)B1c3cc(C4CCCCC4)ccc3N(c3ccc(C4CCCCC4)cc3)c3cc(C4CCCCC4)cc(c31)N2c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C54H61BN2/c1-5-15-38(16-6-1)42-25-30-46(31-26-42)56-50-24-14-13-23-48(50)55-49-35-44(40-19-9-3-10-20-40)29-34-51(49)57(47-32-27-43(28-33-47)39-17-7-2-8-18-39)53-37-45(36-52(56)54(53)55)41-21-11-4-12-22-41/h13-14,23-41H,1-12,15-22H2
InChIKeyVIWKUAZTIAKYCQ-UHFFFAOYSA-N
XLogP13.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.91
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 with MolForge

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Related Compounds

8-(3-cycloheptylphenyl)-11-cyclohexyl-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153497205
10-[4-[4-cyclohexyl-8-(4-cyclohexylphenyl)-14-phenyl-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-nonaen-11-yl]phenyl]phenoxazine
CID 177124477
11-cyclohexyl-4-pyridin-4-yl-8,14-bis(4-pyridin-4-ylphenyl)-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 152997546
11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 153497525
11-cyclohexyl-8-[4-(9,9-dimethylacridin-10-yl)phenyl]-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 149496865
11-cyclohexyl-4,18-diethyl-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 153497253
11-cyclohexyl-8-(3,5-ditert-butylphenyl)-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153497544
11-cyclohexyl-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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 153497418
11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-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
CID 158876752
11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 156625078
11-cyclohexyl-5-methylsulfanyl-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),15,17,19-nonaene
CID 153497324
11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-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 153497305

Frequently Asked Questions

What is the IUPAC name of 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 153497175) is 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 c1ccc2c(c1)B1c3cc(C4CCCCC4)ccc3N(c3ccc(C4CCCCC4)cc3)c3cc(C4CCCCC4)cc(c31)N2c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 VIWKUAZTIAKYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61BN2/c1-5-15-38(16-6-1)42-25-30-46(31-26-42)56-50-24-14-13-23-48(50)55-49-35-44(40-19-9-3-10-20-40)29-34-51(49)57(47-32-27-43(28-33-47)39-17-7-2-8-18-39)53-37-45(36-52(56)54(53)55)41-21-11-4-12-22-41/h13-14,23-41H,1-12,15-22H2.
What are the key properties of 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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?
4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 748.91 g/mol, XLogP of 13.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dicyclohexyl-8,14-bis(4-cyclohexylphenyl)-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 153497175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).