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

C37H35BN2 — CID 153315737

About 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

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 (PubChem CID 153315737) has the molecular formula C37H35BN2 and a molecular weight of 518.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 153315737
• Molecular Formula: C37H35BN2
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.29
• IUPAC Name: 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
• SMILES: Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4cc(C)cc(C)c4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C37H35BN2/c1-24-15-17-28(18-16-24)39-32-13-9-7-11-30(32)38-31-12-8-10-14-33(31)40(29-20-25(2)19-26(3)21-29)35-23-27(37(4,5)6)22-34(39)36(35)38/h7-23H,1-6H3
• InChIKey: KDZQRHPSLCUKQA-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	7.99
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4cc(C)cc(C)c4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 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?

The InChIKey is KDZQRHPSLCUKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35BN2/c1-24-15-17-28(18-16-24)39-32-13-9-7-11-30(32)38-31-12-8-10-14-33(31)40(29-20-25(2)19-26(3)21-29)35-23-27(37(4,5)6)22-34(39)36(35)38/h7-23H,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 518.51 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 153315737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).