4,18-ditert-butyl-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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

C70H71BN2S2 — CID 176592792

About 4,18-ditert-butyl-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 176592792) has the molecular formula C70H71BN2S2 and a molecular weight of 1015.30 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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: 176592792
• Molecular Formula: C70H71BN2S2
• Molecular Weight: 1015.30 g/mol
• Exact Mass: 1014.52
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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)c1cc(-c2ccc(N3c4cccc5c4B(c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4-c4ccc5c(c4)sc4ccccc45)c4sc5ccc(C(C)(C)C)cc5c43)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H71BN2S2/c1-66(2,3)45-26-32-56(53(39-45)43-25-31-52-51-19-16-17-22-60(51)74-62(52)37-43)73-57-33-27-47(68(7,8)9)41-55(57)71-63-58(20-18-21-59(63)73)72(64-54-40-46(67(4,5)6)28-34-61(54)75-65(64)71)50-29-23-42(24-30-50)44-35-48(69(10,11)12)38-49(36-44)70(13,14)15/h16-41H,1-15H3
• InChIKey: PCXFVFJGIGZUDS-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.30
LogP ≤ 5	19.17
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 4,18-ditert-butyl-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 176592792) is 4,18-ditert-butyl-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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)c1cc(-c2ccc(N3c4cccc5c4B(c4cc(C(C)(C)C)ccc4N5c4ccc(C(C)(C)C)cc4-c4ccc5c(c4)sc4ccccc45)c4sc5ccc(C(C)(C)C)cc5c43)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 PCXFVFJGIGZUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H71BN2S2/c1-66(2,3)45-26-32-56(53(39-45)43-25-31-52-51-19-16-17-22-60(51)74-62(52)37-43)73-57-33-27-47(68(7,8)9)41-55(57)71-63-58(20-18-21-59(63)73)72(64-54-40-46(67(4,5)6)28-34-61(54)75-65(64)71)50-29-23-42(24-30-50)44-35-48(69(10,11)12)38-49(36-44)70(13,14)15/h16-41H,1-15H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 1015.30 g/mol, XLogP of 19.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butyl-2-dibenzothiophen-3-ylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-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 176592792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).