11-tert-butyl-8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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

C80H92BN3S — CID 167392469

About 11-tert-butyl-8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 167392469) has the molecular formula C80H92BN3S and a molecular weight of 1138.52 g/mol. Its IUPAC name is 11-tert-butyl-8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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: 167392469
• Molecular Formula: C80H92BN3S
• Molecular Weight: 1138.52 g/mol
• Exact Mass: 1137.71
• IUPAC Name: 11-tert-butyl-8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6sc7cc(C(C)(C)C)ccc7c6c5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C80H92BN3S/c1-48-38-59-61(78(16,17)37-36-77(59,14)15)45-65(48)84-67-46-62-60(79(18,19)47-80(62,20)21)44-64(67)81-63-34-31-56(82(53-27-22-49(23-28-53)73(2,3)4)54-29-24-50(25-30-54)74(5,6)7)43-66(63)83(68-39-52(76(11,12)13)40-69(84)72(68)81)55-32-35-70-58(42-55)57-33-26-51(75(8,9)10)41-71(57)85-70/h22-35,38-46H,36-37,47H2,1-21H3
• InChIKey: QDKRDCFAMHLDPT-UHFFFAOYSA-N
• XLogP: 21.41
• 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	21.41
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-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 167392469) is 11-tert-butyl-8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6sc7cc(C(C)(C)C)ccc7c6c5)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-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 QDKRDCFAMHLDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H92BN3S/c1-48-38-59-61(78(16,17)37-36-77(59,14)15)45-65(48)84-67-46-62-60(79(18,19)47-80(62,20)21)44-64(67)81-63-34-31-56(82(53-27-22-49(23-28-53)73(2,3)4)54-29-24-50(25-30-54)74(5,6)7)43-66(63)83(68-39-52(76(11,12)13)40-69(84)72(68)81)55-32-35-70-58(42-55)57-33-26-51(75(8,9)10)41-71(57)85-70/h22-35,38-46H,36-37,47H2,1-21H3.

What are the key properties of 11-tert-butyl-8-(7-tert-butyldibenzothiophen-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 1138.52 g/mol, XLogP of 21.41, 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-2-yl)-N,N-bis(4-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-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 167392469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).