14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene

C46H33BN2O — CID 153290937

About 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene

14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene (PubChem CID 153290937) has the molecular formula C46H33BN2O and a molecular weight of 640.60 g/mol. Its IUPAC name is 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene
• PubChem CID: 153290937
• Molecular Formula: C46H33BN2O
• Molecular Weight: 640.60 g/mol
• Exact Mass: 640.27
• IUPAC Name: 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2B2c3ccccc3Oc3cc(N4c5ccccc5Cc5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc1c32
• InChI: InChI=1S/C46H33BN2O/c1-46(2)35-18-8-9-19-37(35)47-38-20-10-13-23-43(38)50-44-27-32(26-36(46)45(44)47)49-39-21-11-6-14-29(39)24-30-25-34-33-17-7-12-22-40(33)48(42(34)28-41(30)49)31-15-4-3-5-16-31/h3-23,25-28H,24H2,1-2H3
• InChIKey: RUBKTLLGABZFES-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.60
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene?

The IUPAC name of 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene (CID 153290937) is 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene.

What is the SMILES notation for 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene?

The canonical SMILES for 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene is CC1(C)c2ccccc2B2c3ccccc3Oc3cc(N4c5ccccc5Cc5cc6c7ccccc7n(-c7ccccc7)c6cc54)cc1c32.

What is the InChIKey of 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene?

The InChIKey is RUBKTLLGABZFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33BN2O/c1-46(2)35-18-8-9-19-37(35)47-38-20-10-13-23-43(38)50-44-27-32(26-36(46)45(44)47)49-39-21-11-6-14-29(39)24-30-25-34-33-17-7-12-22-40(33)48(42(34)28-41(30)49)31-15-4-3-5-16-31/h3-23,25-28H,24H2,1-2H3.

What are the key properties of 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene?

14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene has a molecular weight of 640.60 g/mol, XLogP of 9.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(14,14-dimethyl-8-oxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 153290937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).