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

C45H49BN2 — CID 153497544

IUPAC11-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
SMILESCc1ccc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C5CCCCC5)cc2c43)cc1
InChIInChI=1S/C45H49BN2/c1-30-21-23-35(24-22-30)47-39-19-13-11-17-37(39)46-38-18-12-14-20-40(38)48(36-28-33(44(2,3)4)27-34(29-36)45(5,6)7)42-26-32(25-41(47)43(42)46)31-15-9-8-10-16-31/h11-14,17-29,31H,8-10,15-16H2,1-7H3
InChIKeyCDEITIDXPTZPND-UHFFFAOYSA-N
MW628.71 g/mol
LogP10.72
Rot. Bonds3

About 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

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 (PubChem CID 153497544) has the molecular formula C45H49BN2 and a molecular weight of 628.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID153497544
Molecular FormulaC45H49BN2
Molecular Weight628.71 g/mol
Exact Mass628.40
IUPAC Name11-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
SMILESCc1ccc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C5CCCCC5)cc2c43)cc1
InChIInChI=1S/C45H49BN2/c1-30-21-23-35(24-22-30)47-39-19-13-11-17-37(39)46-38-18-12-14-20-40(38)48(36-28-33(44(2,3)4)27-34(29-36)45(5,6)7)42-26-32(25-41(47)43(42)46)31-15-9-8-10-16-31/h11-14,17-29,31H,8-10,15-16H2,1-7H3
InChIKeyCDEITIDXPTZPND-UHFFFAOYSA-N
XLogP10.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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-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
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
11-tert-butyl-8-(3,5-dimethylphenyl)-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 153315737
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-(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
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
4-tert-butyl-8-(4-tert-butylphenyl)-11-cyclohexyl-18-(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)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(20),16,18-nonaene
CID 168845294
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C5CCCCC5)cc2c43)cc1.
What is the InChIKey of 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?
The InChIKey is CDEITIDXPTZPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49BN2/c1-30-21-23-35(24-22-30)47-39-19-13-11-17-37(39)46-38-18-12-14-20-40(38)48(36-28-33(44(2,3)4)27-34(29-36)45(5,6)7)42-26-32(25-41(47)43(42)46)31-15-9-8-10-16-31/h11-14,17-29,31H,8-10,15-16H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 628.71 g/mol, XLogP of 10.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153497544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).