11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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

C54H55BN4 — CID 171716861

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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

11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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 (PubChem CID 171716861) has the molecular formula C54H55BN4 and a molecular weight of 770.87 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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
• PubChem CID: 171716861
• Molecular Formula: C54H55BN4
• Molecular Weight: 770.87 g/mol
• Exact Mass: 770.45
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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
• SMILES: Cc1ccnc(-c2cc(C(C)(C)C)ccc2N2c3ccccc3B3c4ccccc4N(c4ccc(C(C)(C)C)cc4-c4cc(C)ccn4)c4cc(C(C)(C)C)cc2c43)c1
• InChI: InChI=1S/C54H55BN4/c1-34-24-26-56-43(28-34)39-30-36(52(3,4)5)20-22-45(39)58-47-18-14-12-16-41(47)55-42-17-13-15-19-48(42)59(50-33-38(54(9,10)11)32-49(58)51(50)55)46-23-21-37(53(6,7)8)31-40(46)44-29-35(2)25-27-57-44/h12-33H,1-11H3
• InChIKey: GQHBIBVKMZMFCS-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.87
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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?

The IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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 171716861) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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.

What is the SMILES notation for 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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?

The canonical SMILES for 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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 is Cc1ccnc(-c2cc(C(C)(C)C)ccc2N2c3ccccc3B3c4ccccc4N(c4ccc(C(C)(C)C)cc4-c4cc(C)ccn4)c4cc(C(C)(C)C)cc2c43)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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?

The InChIKey is GQHBIBVKMZMFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55BN4/c1-34-24-26-56-43(28-34)39-30-36(52(3,4)5)20-22-45(39)58-47-18-14-12-16-41(47)55-42-17-13-15-19-48(42)59(50-33-38(54(9,10)11)32-49(58)51(50)55)46-23-21-37(53(6,7)8)31-40(46)44-29-35(2)25-27-57-44/h12-33H,1-11H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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?

11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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 has a molecular weight of 770.87 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)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 is sourced from PubChem (CID 171716861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).