18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine

C65H62BN3O — CID 163588039

About 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine

18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine (PubChem CID 163588039) has the molecular formula C65H62BN3O and a molecular weight of 912.04 g/mol. Its IUPAC name is 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine.

Molecular Properties

• Compound Name: 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine
• PubChem CID: 163588039
• Molecular Formula: C65H62BN3O
• Molecular Weight: 912.04 g/mol
• Exact Mass: 911.50
• IUPAC Name: 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1ccc(N(c4ccccc4)c4ccccc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C65H62BN3O/c1-40-32-56-61-57(33-40)69(54-37-49-46(34-41(54)2)64(7,8)39-65(49,9)10)55-38-48-47(62(3,4)30-31-63(48,5)6)36-51(55)66(61)50-35-44(67(42-20-13-11-14-21-42)43-22-15-12-16-23-43)28-29-52(50)68(56)53-25-19-27-59-60(53)45-24-17-18-26-58(45)70-59/h11-29,32-38H,30-31,39H2,1-10H3
• InChIKey: GNDVSUNZJVFPDG-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.04
LogP ≤ 5	16.06
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 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine?

The IUPAC name of 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine (CID 163588039) is 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine.

What is the SMILES notation for 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine?

The canonical SMILES for 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine is Cc1cc2c3c(c1)N(c1cccc4oc5ccccc5c14)c1ccc(N(c4ccccc4)c4ccccc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine?

The InChIKey is GNDVSUNZJVFPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62BN3O/c1-40-32-56-61-57(33-40)69(54-37-49-46(34-41(54)2)64(7,8)39-65(49,9)10)55-38-48-47(62(3,4)30-31-63(48,5)6)36-51(55)66(61)50-35-44(67(42-20-13-11-14-21-42)43-22-15-12-16-23-43)28-29-52(50)68(56)53-25-19-27-59-60(53)45-24-17-18-26-58(45)70-59/h11-29,32-38H,30-31,39H2,1-10H3.

What are the key properties of 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine?

18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine has a molecular weight of 912.04 g/mol, XLogP of 16.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzofuran-1-yl-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-22-amine is sourced from PubChem (CID 163588039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).