15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

C76H84BN3S — CID 167394850

About 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (PubChem CID 167394850) has the molecular formula C76H84BN3S and a molecular weight of 1082.41 g/mol. Its IUPAC name is 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• PubChem CID: 167394850
• Molecular Formula: C76H84BN3S
• Molecular Weight: 1082.41 g/mol
• Exact Mass: 1081.65
• IUPAC Name: 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2sc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C76H84BN3S/c1-70(2,3)47-25-29-50(30-26-47)78(51-31-27-48(28-32-51)71(4,5)6)53-34-36-60-63(44-53)80(62-23-20-22-55-54-21-18-19-24-67(54)81-69(55)62)66-42-49(72(7,8)9)41-65-68(66)77(60)61-45-58-59(76(16,17)40-39-75(58,14)15)46-64(61)79(65)52-33-35-56-57(43-52)74(12,13)38-37-73(56,10)11/h18-36,41-46H,37-40H2,1-17H3
• InChIKey: LHOSBRCNDZPSNQ-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.41
LogP ≤ 5	20.20
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 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (CID 167394850) is 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2sc2ccccc24)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The InChIKey is LHOSBRCNDZPSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84BN3S/c1-70(2,3)47-25-29-50(30-26-47)78(51-31-27-48(28-32-51)71(4,5)6)53-34-36-60-63(44-53)80(62-23-20-22-55-54-21-18-19-24-67(54)81-69(55)62)66-42-49(72(7,8)9)41-65-68(66)77(60)61-45-58-59(76(16,17)40-39-75(58,14)15)46-64(61)79(65)52-33-35-56-57(43-52)74(12,13)38-37-73(56,10)11/h18-36,41-46H,37-40H2,1-17H3.

What are the key properties of 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine has a molecular weight of 1082.41 g/mol, XLogP of 20.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167394850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).