4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene

C62H71BN2 — CID 174082229

About 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene

4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene (PubChem CID 174082229) has the molecular formula C62H71BN2 and a molecular weight of 855.08 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene
• PubChem CID: 174082229
• Molecular Formula: C62H71BN2
• Molecular Weight: 855.08 g/mol
• Exact Mass: 854.57
• IUPAC Name: 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene
• SMILES: CC(C)(C)C1=CCC2C(=C1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)c4ccccc4)cc3)C3=CC(C4CCCCC4)=CC(C13)N2c1ccc(C(C)(C)c2ccccc2)cc1
• InChI: InChI=1S/C62H71BN2/c1-59(2,3)48-30-36-54-52(40-48)63-53-41-49(60(4,5)6)31-37-55(53)65(51-34-28-47(29-35-51)62(9,10)45-24-18-13-19-25-45)57-39-43(42-20-14-11-15-21-42)38-56(58(57)63)64(54)50-32-26-46(27-33-50)61(7,8)44-22-16-12-17-23-44/h12-13,16-19,22-36,38-42,55,57-58H,11,14-15,20-21,37H2,1-10H3
• InChIKey: CIUZNDFMJZGQIT-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.08
LogP ≤ 5	15.36
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 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene?

The IUPAC name of 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene (CID 174082229) is 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene.

What is the SMILES notation for 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene?

The canonical SMILES for 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene is CC(C)(C)C1=CCC2C(=C1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)c4ccccc4)cc3)C3=CC(C4CCCCC4)=CC(C13)N2c1ccc(C(C)(C)c2ccccc2)cc1.

What is the InChIKey of 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene?

The InChIKey is CIUZNDFMJZGQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71BN2/c1-59(2,3)48-30-36-54-52(40-48)63-53-41-49(60(4,5)6)31-37-55(53)65(51-34-28-47(29-35-51)62(9,10)45-24-18-13-19-25-45)57-39-43(42-20-14-11-15-21-42)38-56(58(57)63)64(54)50-32-26-46(27-33-50)61(7,8)44-22-16-12-17-23-44/h12-13,16-19,22-36,38-42,55,57-58H,11,14-15,20-21,37H2,1-10H3.

What are the key properties of 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene?

4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene has a molecular weight of 855.08 g/mol, XLogP of 15.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-11-cyclohexyl-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,17,19-heptaene is sourced from PubChem (CID 174082229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).