18-dibenzothiophen-3-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-21-amine

C65H62BN3S — CID 158350090

About 18-dibenzothiophen-3-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-21-amine

18-dibenzothiophen-3-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-21-amine (PubChem CID 158350090) has the molecular formula C65H62BN3S and a molecular weight of 928.11 g/mol. Its IUPAC name is 18-dibenzothiophen-3-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-21-amine.

Molecular Properties

• Compound Name: 18-dibenzothiophen-3-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-21-amine
• PubChem CID: 158350090
• Molecular Formula: C65H62BN3S
• Molecular Weight: 928.11 g/mol
• Exact Mass: 927.48
• IUPAC Name: 18-dibenzothiophen-3-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-21-amine
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2c(c1)sc1ccccc12)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C65H62BN3S/c1-40-31-57-61-58(32-40)69(54-37-51-48(33-41(54)2)64(7,8)39-65(51,9)10)56-38-50-49(62(3,4)29-30-63(50,5)6)36-53(56)66(61)52-28-26-44(67(42-19-13-11-14-20-42)43-21-15-12-16-22-43)34-55(52)68(57)45-25-27-47-46-23-17-18-24-59(46)70-60(47)35-45/h11-28,31-38H,29-30,39H2,1-10H3
• InChIKey: GSEYOFPFQXPVJP-UHFFFAOYSA-N
• XLogP: 16.53
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.11
LogP ≤ 5	16.53
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-dibenzothiophen-3-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-21-amine?

The IUPAC name of 18-dibenzothiophen-3-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-21-amine (CID 158350090) is 18-dibenzothiophen-3-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-21-amine.

What is the SMILES notation for 18-dibenzothiophen-3-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-21-amine?

The canonical SMILES for 18-dibenzothiophen-3-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-21-amine is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2c(c1)sc1ccccc12)C(C)(C)CCC4(C)C.

What is the InChIKey of 18-dibenzothiophen-3-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-21-amine?

The InChIKey is GSEYOFPFQXPVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62BN3S/c1-40-31-57-61-58(32-40)69(54-37-51-48(33-41(54)2)64(7,8)39-65(51,9)10)56-38-50-49(62(3,4)29-30-63(50,5)6)36-53(56)66(61)52-28-26-44(67(42-19-13-11-14-20-42)43-21-15-12-16-22-43)34-55(52)68(57)45-25-27-47-46-23-17-18-24-59(46)70-60(47)35-45/h11-28,31-38H,29-30,39H2,1-10H3.

What are the key properties of 18-dibenzothiophen-3-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-21-amine?

18-dibenzothiophen-3-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-21-amine has a molecular weight of 928.11 g/mol, XLogP of 16.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzothiophen-3-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-21-amine is sourced from PubChem (CID 158350090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).