15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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

C76H84BN3S — CID 167392586

About 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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

15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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 167392586) 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-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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: 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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: 167392586
• 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-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6sc7ccccc7c6c5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C76H84BN3S/c1-46-37-56-59(76(17,18)45-75(56,15)16)43-62(46)80-64-44-58-57(73(11,12)35-36-74(58,13)14)42-61(64)77-60-33-31-53(78(50-27-23-47(24-28-50)70(2,3)4)51-29-25-48(26-30-51)71(5,6)7)41-63(60)79(65-38-49(72(8,9)10)39-66(80)69(65)77)52-32-34-68-55(40-52)54-21-19-20-22-67(54)81-68/h19-34,37-44H,35-36,45H2,1-18H3
• InChIKey: PYTZBGNDJFHOBG-UHFFFAOYSA-N
• XLogP: 20.12
• 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	20.12
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-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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 167392586) is 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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 Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6sc7ccccc7c6c5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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 PYTZBGNDJFHOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84BN3S/c1-46-37-56-59(76(17,18)45-75(56,15)16)43-62(46)80-64-44-58-57(73(11,12)35-36-74(58,13)14)42-61(64)77-60-33-31-53(78(50-27-23-47(24-28-50)70(2,3)4)51-29-25-48(26-30-51)71(5,6)7)41-63(60)79(65-38-49(72(8,9)10)39-66(80)69(65)77)52-32-34-68-55(40-52)54-21-19-20-22-67(54)81-68/h19-34,37-44H,35-36,45H2,1-18H3.

What are the key properties of 15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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?

15-tert-butyl-N,N-bis(4-tert-butylphenyl)-18-dibenzothiophen-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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 1082.41 g/mol, XLogP of 20.12, 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-2-yl-5,5,8,8-tetramethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-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 167392586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).