11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene

C38H35BN4 — CID 171418526

IUPAC11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene
SMILESCC1(C)N(c2ccccc2)c2cccc3c2N1c1cc(C2CCCCC2)cc2c1B3c1ccccc1N2c1ccccn1
InChIInChI=1S/C38H35BN4/c1-38(2)42(28-16-7-4-8-17-28)32-21-13-19-30-37(32)43(38)34-25-27(26-14-5-3-6-15-26)24-33-36(34)39(30)29-18-9-10-20-31(29)41(33)35-22-11-12-23-40-35/h4,7-13,16-26H,3,5-6,14-15H2,1-2H3
InChIKeyUXSBJIQZCOGWPN-UHFFFAOYSA-N
MW558.54 g/mol
LogP7.77
Rot. Bonds3

About 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene

11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene (PubChem CID 171418526) has the molecular formula C38H35BN4 and a molecular weight of 558.54 g/mol. Its IUPAC name is 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene.

Molecular Properties

Compound Name11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene
PubChem CID171418526
Molecular FormulaC38H35BN4
Molecular Weight558.54 g/mol
Exact Mass558.30
IUPAC Name11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene
SMILESCC1(C)N(c2ccccc2)c2cccc3c2N1c1cc(C2CCCCC2)cc2c1B3c1ccccc1N2c1ccccn1
InChIInChI=1S/C38H35BN4/c1-38(2)42(28-16-7-4-8-17-28)32-21-13-19-30-37(32)43(38)34-25-27(26-14-5-3-6-15-26)24-33-36(34)39(30)29-18-9-10-20-31(29)41(33)35-22-11-12-23-40-35/h4,7-13,16-26H,3,5-6,14-15H2,1-2H3
InChIKeyUXSBJIQZCOGWPN-UHFFFAOYSA-N
XLogP7.77
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene with MolForge

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Related Compounds

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
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
11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)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 153497183
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-8,14-bis(3-pyridin-3-ylphenyl)-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 153497515
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-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-(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

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene?
The IUPAC name of 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene (CID 171418526) is 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene.
What is the SMILES notation for 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene?
The canonical SMILES for 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene is CC1(C)N(c2ccccc2)c2cccc3c2N1c1cc(C2CCCCC2)cc2c1B3c1ccccc1N2c1ccccn1.
What is the InChIKey of 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene?
The InChIKey is UXSBJIQZCOGWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BN4/c1-38(2)42(28-16-7-4-8-17-28)32-21-13-19-30-37(32)43(38)34-25-27(26-14-5-3-6-15-26)24-33-36(34)39(30)29-18-9-10-20-31(29)41(33)35-22-11-12-23-40-35/h4,7-13,16-26H,3,5-6,14-15H2,1-2H3.
What are the key properties of 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene?
11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene has a molecular weight of 558.54 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene is sourced from PubChem (CID 171418526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).