15-tert-butyl-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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

C80H92BN3S — CID 167391093

About 15-tert-butyl-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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 167391093) has the molecular formula C80H92BN3S and a molecular weight of 1138.52 g/mol. Its IUPAC name is 15-tert-butyl-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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: 167391093
• Molecular Formula: C80H92BN3S
• Molecular Weight: 1138.52 g/mol
• Exact Mass: 1137.71
• IUPAC Name: 15-tert-butyl-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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(c2cc(C(C)(C)C)c4sc5ccccc5c4c2)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C80H92BN3S/c1-73(2,3)49-25-29-52(30-26-49)82(53-31-27-50(28-32-53)74(4,5)6)55-34-36-64-66(46-55)84(56-43-58-57-23-21-22-24-70(57)85-72(58)63(45-56)76(10,11)12)69-42-51(75(7,8)9)41-68-71(69)81(64)65-47-61-62(80(19,20)40-39-79(61,17)18)48-67(65)83(68)54-33-35-59-60(44-54)78(15,16)38-37-77(59,13)14/h21-36,41-48H,37-40H2,1-20H3
• InChIKey: HVSUCZQRXRUPAY-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.52
LogP ≤ 5	21.49
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-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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 167391093) is 15-tert-butyl-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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(c2cc(C(C)(C)C)c4sc5ccccc5c4c2)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-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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 HVSUCZQRXRUPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H92BN3S/c1-73(2,3)49-25-29-52(30-26-49)82(53-31-27-50(28-32-53)74(4,5)6)55-34-36-64-66(46-55)84(56-43-58-57-23-21-22-24-70(57)85-72(58)63(45-56)76(10,11)12)69-42-51(75(7,8)9)41-68-71(69)81(64)65-47-61-62(80(19,20)40-39-79(61,17)18)48-67(65)83(68)54-33-35-59-60(44-54)78(15,16)38-37-77(59,13)14/h21-36,41-48H,37-40H2,1-20H3.

What are the key properties of 15-tert-butyl-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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 1138.52 g/mol, XLogP of 21.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(4-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-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 167391093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).