18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine

C72H68BN3S — CID 164930943

About 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine

18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine (PubChem CID 164930943) has the molecular formula C72H68BN3S and a molecular weight of 1018.24 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine
• PubChem CID: 164930943
• Molecular Formula: C72H68BN3S
• Molecular Weight: 1018.24 g/mol
• Exact Mass: 1017.52
• IUPAC Name: 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C72H68BN3S/c1-69(2,3)50-32-37-61(56(42-50)48-25-17-12-18-26-48)76-62-36-31-49(47-23-15-11-16-24-47)41-60(62)73-66-63(45-55(46-64(66)76)74(52-27-19-13-20-28-52)53-29-21-14-22-30-53)75(54-34-35-58-59(44-54)72(9,10)40-39-71(58,7)8)67-57-43-51(70(4,5)6)33-38-65(57)77-68(67)73/h11-38,41-46H,39-40H2,1-10H3
• InChIKey: GLNZVNGMARTEIL-UHFFFAOYSA-N
• XLogP: 18.73
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.24
LogP ≤ 5	18.73
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 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine?

The IUPAC name of 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine (CID 164930943) is 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine.

What is the SMILES notation for 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine is CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine?

The InChIKey is GLNZVNGMARTEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H68BN3S/c1-69(2,3)50-32-37-61(56(42-50)48-25-17-12-18-26-48)76-62-36-31-49(47-23-15-11-16-24-47)41-60(62)73-66-63(45-55(46-64(66)76)74(52-27-19-13-20-28-52)53-29-21-14-22-30-53)75(54-34-35-58-59(44-54)72(9,10)40-39-71(58,7)8)67-57-43-51(70(4,5)6)33-38-65(57)77-68(67)73/h11-38,41-46H,39-40H2,1-10H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine?

18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine has a molecular weight of 1018.24 g/mol, XLogP of 18.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-N,N,4-triphenyl-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-11-amine is sourced from PubChem (CID 164930943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).