11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine

C72H76BN3S — CID 167392460

About 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine

11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine (PubChem CID 167392460) has the molecular formula C72H76BN3S and a molecular weight of 1026.30 g/mol. Its IUPAC name is 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine
• PubChem CID: 167392460
• Molecular Formula: C72H76BN3S
• Molecular Weight: 1026.30 g/mol
• Exact Mass: 1025.59
• IUPAC Name: 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccc6c(c5)sc5cc(C(C)(C)C)ccc56)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C72H76BN3S/c1-44-34-53-55(70(10,11)33-32-69(53,8)9)41-59(44)76-61-42-56-54(71(12,13)43-72(56,14)15)40-58(61)73-57-31-28-49(74(47-22-18-16-19-23-47)48-24-20-17-21-25-48)38-60(57)75(62-35-46(68(5,6)7)36-63(76)66(62)73)50-27-30-52-51-29-26-45(67(2,3)4)37-64(51)77-65(52)39-50/h16-31,34-42H,32-33,43H2,1-15H3
• InChIKey: KMPVHIIKFSKZMW-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.30
LogP ≤ 5	18.82
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 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine (CID 167392460) is 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccc6c(c5)sc5cc(C(C)(C)C)ccc56)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

The InChIKey is KMPVHIIKFSKZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76BN3S/c1-44-34-53-55(70(10,11)33-32-69(53,8)9)41-59(44)76-61-42-56-54(71(12,13)43-72(56,14)15)40-58(61)73-57-31-28-49(74(47-22-18-16-19-23-47)48-24-20-17-21-25-48)38-60(57)75(62-35-46(68(5,6)7)36-63(76)66(62)73)50-27-30-52-51-29-26-45(67(2,3)4)37-64(51)77-65(52)39-50/h16-31,34-42H,32-33,43H2,1-15H3.

What are the key properties of 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine?

11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine has a molecular weight of 1026.30 g/mol, XLogP of 18.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(7-tert-butyldibenzothiophen-3-yl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaen-5-amine is sourced from PubChem (CID 167392460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).