11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C68H56BN3O — CID 176635443

About 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 176635443) has the molecular formula C68H56BN3O and a molecular weight of 942.03 g/mol. Its IUPAC name is 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 176635443
• Molecular Formula: C68H56BN3O
• Molecular Weight: 942.03 g/mol
• Exact Mass: 941.45
• IUPAC Name: 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C68H56BN3O/c1-67(2,3)48-32-36-53(37-33-48)72-61-44-54(70(50-21-12-8-13-22-50)51-23-14-9-15-24-51)38-39-58(61)69-59-41-47(45-19-10-7-11-20-45)31-40-60(59)71(62-42-49(68(4,5)6)43-63(72)65(62)69)52-34-29-46(30-35-52)55-26-18-27-57-56-25-16-17-28-64(56)73-66(55)57/h7-44H,1-6H3
• InChIKey: DWRVMTAFMIZQQF-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.03
LogP ≤ 5	17.07
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-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 176635443) is 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4cc(-c5ccccc5)ccc4N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is DWRVMTAFMIZQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56BN3O/c1-67(2,3)48-32-36-53(37-33-48)72-61-44-54(70(50-21-12-8-13-22-50)51-23-14-9-15-24-51)38-39-58(61)69-59-41-47(45-19-10-7-11-20-45)31-40-60(59)71(62-42-49(68(4,5)6)43-63(72)65(62)69)52-34-29-46(30-35-52)55-26-18-27-57-56-25-16-17-28-64(56)73-66(55)57/h7-44H,1-6H3.

What are the key properties of 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 942.03 g/mol, XLogP of 17.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 176635443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).