N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine

C87H72BN3O5 — CID 171403589

About N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine

N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine (PubChem CID 171403589) has the molecular formula C87H72BN3O5 and a molecular weight of 1250.36 g/mol. Its IUPAC name is N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine.

Molecular Properties

• Compound Name: N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
• PubChem CID: 171403589
• Molecular Formula: C87H72BN3O5
• Molecular Weight: 1250.36 g/mol
• Exact Mass: 1249.56
• IUPAC Name: N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
• SMILES: CC(C)(C)c1ccc(-c2cccc(N3c4cc(-c5ccc(C(C)(C)C)cc5)ccc4B4c5cc6c(cc5N(c5ccc7c(c5)OCCO7)c5cc(N(c7ccc8c(c7)C(C)(C)c7ccccc7-8)c7ccc8cc(-c9cc%10ccccc%10o9)ccc8c7)cc3c54)OCCO6)c2)cc1
• InChI: InChI=1S/C87H72BN3O5/c1-85(2,3)61-28-22-53(23-29-61)55-15-13-16-63(43-55)90-74-45-58(54-24-30-62(31-25-54)86(4,5)6)27-36-72(74)88-73-51-82-83(95-41-40-94-82)52-75(73)91(66-34-37-79-81(50-66)93-39-38-92-79)77-49-67(48-76(90)84(77)88)89(65-33-35-69-68-17-10-11-18-70(68)87(7,8)71(69)47-65)64-32-26-56-42-60(21-20-57(56)44-64)80-46-59-14-9-12-19-78(59)96-80/h9-37,42-52H,38-41H2,1-8H3
• InChIKey: XXJYNUMEZKGCQB-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 59.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.36
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The IUPAC name of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine (CID 171403589) is N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine.

What is the SMILES notation for N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The canonical SMILES for N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine is CC(C)(C)c1ccc(-c2cccc(N3c4cc(-c5ccc(C(C)(C)C)cc5)ccc4B4c5cc6c(cc5N(c5ccc7c(c5)OCCO7)c5cc(N(c7ccc8c(c7)C(C)(C)c7ccccc7-8)c7ccc8cc(-c9cc%10ccccc%10o9)ccc8c7)cc3c54)OCCO6)c2)cc1.

What is the InChIKey of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

The InChIKey is XXJYNUMEZKGCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H72BN3O5/c1-85(2,3)61-28-22-53(23-29-61)55-15-13-16-63(43-55)90-74-45-58(54-24-30-62(31-25-54)86(4,5)6)27-36-72(74)88-73-51-82-83(95-41-40-94-82)52-75(73)91(66-34-37-79-81(50-66)93-39-38-92-79)77-49-67(48-76(90)84(77)88)89(65-33-35-69-68-17-10-11-18-70(68)87(7,8)71(69)47-65)64-32-26-56-42-60(21-20-57(56)44-64)80-46-59-14-9-12-19-78(59)96-80/h9-37,42-52H,38-41H2,1-8H3.

What are the key properties of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine?

N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine has a molecular weight of 1250.36 g/mol, XLogP of 20.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine is sourced from PubChem (CID 171403589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).