N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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

C79H66BN3O5 — CID 171403547

About N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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 171403547) has the molecular formula C79H66BN3O5 and a molecular weight of 1148.22 g/mol. Its IUPAC name is N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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: 171403547
• Molecular Formula: C79H66BN3O5
• Molecular Weight: 1148.22 g/mol
• Exact Mass: 1147.51
• IUPAC Name: N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc6c(c4)OCCO6)c4cc(N(c6ccc7cc(-c8cc9ccccc9o8)ccc7c6)c6cc7c(c8ccccc68)-c6ccccc6C7(C)C)cc2c43)OCCO5)cc1
• InChI: InChI=1S/C79H66BN3O5/c1-77(2,3)51-24-28-53(29-25-51)82-64-31-26-52(78(4,5)6)40-62(64)80-63-45-73-74(87-36-35-86-73)46-66(63)83(55-30-32-70-72(43-55)85-34-33-84-70)68-42-56(41-67(82)76(68)80)81(54-27-23-47-37-50(22-21-48(47)38-54)71-39-49-15-9-14-20-69(49)88-71)65-44-61-75(58-17-11-10-16-57(58)65)59-18-12-13-19-60(59)79(61,7)8/h9-32,37-46H,33-36H2,1-8H3
• InChIKey: OTDRQZXVYXVAHO-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 59.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.22
LogP ≤ 5	18.40
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]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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 171403547) is N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc6c(c4)OCCO6)c4cc(N(c6ccc7cc(-c8cc9ccccc9o8)ccc7c6)c6cc7c(c8ccccc68)-c6ccccc6C7(C)C)cc2c43)OCCO5)cc1.

What is the InChIKey of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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 OTDRQZXVYXVAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H66BN3O5/c1-77(2,3)51-24-28-53(29-25-51)82-64-31-26-52(78(4,5)6)40-62(64)80-63-45-73-74(87-36-35-86-73)46-66(63)83(55-30-32-70-72(43-55)85-34-33-84-70)68-42-56(41-67(82)76(68)80)81(54-27-23-47-37-50(22-21-48(47)38-54)71-39-49-15-9-14-20-69(49)88-71)65-44-61-75(58-17-11-10-16-57(58)65)59-18-12-13-19-60(59)79(61,7)8/h9-32,37-46H,33-36H2,1-8H3.

What are the key properties of N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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 1148.22 g/mol, XLogP of 18.40, 6 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]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-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 171403547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).