4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene

C66H57BN2S — CID 177085493

About 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene

4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene (PubChem CID 177085493) has the molecular formula C66H57BN2S and a molecular weight of 921.08 g/mol. Its IUPAC name is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene
• PubChem CID: 177085493
• Molecular Formula: C66H57BN2S
• Molecular Weight: 921.08 g/mol
• Exact Mass: 920.43
• IUPAC Name: 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)C)ccc3N4c3c(-c4ccccc4)cccc3-c3cc4ccc5cccc6ccc(c3)c4c56)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C66H57BN2S/c1-64(2,3)46-28-32-49(33-29-46)68-55-22-15-23-56-60(55)67(63-62(68)52-38-47(65(4,5)6)31-35-57(52)70-63)53-39-48(66(7,8)9)30-34-54(53)69(56)61-50(40-16-11-10-12-17-40)20-14-21-51(61)45-36-43-26-24-41-18-13-19-42-25-27-44(37-45)59(43)58(41)42/h10-39H,1-9H3
• InChIKey: KRASQCOILCXZSF-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.08
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene?

The IUPAC name of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene (CID 177085493) is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene.

What is the SMILES notation for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene?

The canonical SMILES for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)C)ccc3N4c3c(-c4ccccc4)cccc3-c3cc4ccc5cccc6ccc(c3)c4c56)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene?

The InChIKey is KRASQCOILCXZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57BN2S/c1-64(2,3)46-28-32-49(33-29-46)68-55-22-15-23-56-60(55)67(63-62(68)52-38-47(65(4,5)6)31-35-57(52)70-63)53-39-48(66(7,8)9)30-34-54(53)69(56)61-50(40-16-11-10-12-17-40)20-14-21-51(61)45-36-43-26-24-41-18-13-19-42-25-27-44(37-45)59(43)58(41)42/h10-39H,1-9H3.

What are the key properties of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene?

4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene has a molecular weight of 921.08 g/mol, XLogP of 17.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(2-phenyl-6-pyren-2-ylphenyl)-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-decaene is sourced from PubChem (CID 177085493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).