18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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

C84H70BN3S — CID 177085527

About 18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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 177085527) has the molecular formula C84H70BN3S and a molecular weight of 1164.38 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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: 177085527
• Molecular Formula: C84H70BN3S
• Molecular Weight: 1164.38 g/mol
• Exact Mass: 1163.54
• IUPAC Name: 18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc(-c5ccccc5-c5ccccc5)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc4ccc5cccc6ccc3c4c56)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C84H70BN3S/c1-82(2,3)58-37-41-63(42-38-58)87-74-51-64(86(61-26-15-11-16-27-61)62-28-17-12-18-29-62)52-75-79(74)85(81-80(87)70-50-60(84(7,8)9)40-47-76(70)89-81)71-48-57(66-31-20-19-30-65(66)53-22-13-10-14-23-53)36-45-73(71)88(75)72-46-39-59(83(4,5)6)49-69(72)67-43-34-56-33-32-54-24-21-25-55-35-44-68(67)78(56)77(54)55/h10-52H,1-9H3
• InChIKey: XWUULVIURMZAND-UHFFFAOYSA-N
• XLogP: 22.24
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.38
LogP ≤ 5	22.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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 177085527) is 18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc(-c5ccccc5-c5ccccc5)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc4ccc5cccc6ccc3c4c56)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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 XWUULVIURMZAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H70BN3S/c1-82(2,3)58-37-41-63(42-38-58)87-74-51-64(86(61-26-15-11-16-27-61)62-28-17-12-18-29-62)52-75-79(74)85(81-80(87)70-50-60(84(7,8)9)40-47-76(70)89-81)71-48-57(66-31-20-19-30-65(66)53-22-13-10-14-23-53)36-45-73(71)88(75)72-46-39-59(83(4,5)6)49-69(72)67-43-34-56-33-32-54-24-21-25-55-35-44-68(67)78(56)77(54)55/h10-52H,1-9H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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 1164.38 g/mol, XLogP of 22.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyren-1-ylphenyl)-N,N-diphenyl-4-(2-phenylphenyl)-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 177085527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).