16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene

C76H69BN4 — CID 169073065

About 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene

16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene (PubChem CID 169073065) has the molecular formula C76H69BN4 and a molecular weight of 1049.23 g/mol. Its IUPAC name is 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
• PubChem CID: 169073065
• Molecular Formula: C76H69BN4
• Molecular Weight: 1049.23 g/mol
• Exact Mass: 1048.56
• IUPAC Name: 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4cc5ccccc5cc4cc3B3c4cc5cc6ccccc6cc5cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc6n5)cc2c43)cc1
• InChI: InChI=1S/C76H69BN4/c1-73(2,3)56-25-29-60(30-26-56)80-66-41-52-35-48-21-15-13-19-46(48)33-50(52)39-63(66)77-64-40-51-34-47-20-14-16-22-49(47)36-53(51)42-67(64)81(61-31-27-57(28-32-61)74(4,5)6)69-44-55(43-68(80)70(69)77)72-78-65-24-18-17-23-62(65)71(79-72)54-37-58(75(7,8)9)45-59(38-54)76(10,11)12/h13-45H,1-12H3
• InChIKey: MNOGNAPUFOPJSG-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.23
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The IUPAC name of 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene (CID 169073065) is 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene.

What is the SMILES notation for 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The canonical SMILES for 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene is CC(C)(C)c1ccc(N2c3cc4cc5ccccc5cc4cc3B3c4cc5cc6ccccc6cc5cc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc6n5)cc2c43)cc1.

What is the InChIKey of 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The InChIKey is MNOGNAPUFOPJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H69BN4/c1-73(2,3)56-25-29-60(30-26-56)80-66-41-52-35-48-21-15-13-19-46(48)33-50(52)39-63(66)77-64-40-51-34-47-20-14-16-22-49(47)36-53(51)42-67(64)81(61-31-27-57(28-32-61)74(4,5)6)69-44-55(43-68(80)70(69)77)72-78-65-24-18-17-23-62(65)71(79-72)54-37-58(75(7,8)9)45-59(38-54)76(10,11)12/h13-45H,1-12H3.

What are the key properties of 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene has a molecular weight of 1049.23 g/mol, XLogP of 18.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(4-tert-butylphenyl)-19-[4-(3,5-ditert-butylphenyl)quinazolin-2-yl]-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 169073065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).