11-tert-butyl-8-[4-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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

C76H72BN3O — CID 176635437

About 11-tert-butyl-8-[4-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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 176635437) has the molecular formula C76H72BN3O and a molecular weight of 1054.24 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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: 176635437
• Molecular Formula: C76H72BN3O
• Molecular Weight: 1054.24 g/mol
• Exact Mass: 1053.58
• IUPAC Name: 11-tert-butyl-8-[4-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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(N(c2ccccc2)c2ccc3c(c2)N(c2ccc(-c4cccc5c4oc4c(C(C)(C)C)cccc45)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3ccccc3)ccc2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C76H72BN3O/c1-73(2,3)52-32-38-56(39-33-52)78(55-23-17-14-18-24-55)59-42-43-64-67(48-59)80(57-36-29-50(30-37-57)60-25-19-26-61-62-27-20-28-63(76(10,11)12)72(62)81-71(60)61)69-47-54(75(7,8)9)46-68-70(69)77(64)65-45-51(49-21-15-13-16-22-49)31-44-66(65)79(68)58-40-34-53(35-41-58)74(4,5)6/h13-48H,1-12H3
• InChIKey: OSAADOMZEZXPQR-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.24
LogP ≤ 5	19.66
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-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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 176635437) is 11-tert-butyl-8-[4-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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(N(c2ccccc2)c2ccc3c(c2)N(c2ccc(-c4cccc5c4oc4c(C(C)(C)C)cccc45)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3ccccc3)ccc2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11-tert-butyl-8-[4-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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 OSAADOMZEZXPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H72BN3O/c1-73(2,3)52-32-38-56(39-33-52)78(55-23-17-14-18-24-55)59-42-43-64-67(48-59)80(57-36-29-50(30-37-57)60-25-19-26-61-62-27-20-28-63(76(10,11)12)72(62)81-71(60)61)69-47-54(75(7,8)9)46-68-70(69)77(64)65-45-51(49-21-15-13-16-22-49)31-44-66(65)79(68)58-40-34-53(35-41-58)74(4,5)6/h13-48H,1-12H3.

What are the key properties of 11-tert-butyl-8-[4-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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 1054.24 g/mol, XLogP of 19.66, 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-(6-tert-butyldibenzofuran-4-yl)phenyl]-N,14-bis(4-tert-butylphenyl)-N,18-diphenyl-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 176635437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).