18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine

C75H66BN3O2S — CID 174118220

About 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine

18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine (PubChem CID 174118220) has the molecular formula C75H66BN3O2S and a molecular weight of 1084.25 g/mol. Its IUPAC name is 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine
• PubChem CID: 174118220
• Molecular Formula: C75H66BN3O2S
• Molecular Weight: 1084.25 g/mol
• Exact Mass: 1083.50
• IUPAC Name: 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine
• SMILES: Cc1ccc(Sc2cc3c4c(c2)N(c2cccc5oc6ccccc6c25)c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccccc5-c5ccccc5)ccc2B4c2oc4ccc(C(C)(C)C)cc4c2N3c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C75H66BN3O2S/c1-47-27-39-55(40-28-47)82-56-45-64-70-65(46-56)79(62-24-18-26-68-69(62)58-22-15-17-25-66(58)80-68)63-44-54(77(52-34-29-49(30-35-52)73(2,3)4)61-23-16-14-21-57(61)48-19-12-11-13-20-48)38-41-60(63)76(70)72-71(59-43-51(75(8,9)10)33-42-67(59)81-72)78(64)53-36-31-50(32-37-53)74(5,6)7/h11-46H,1-10H3
• InChIKey: UGNKBRULHJZIEK-UHFFFAOYSA-N
• XLogP: 19.90
• TPSA: 36.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.25
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine?

The IUPAC name of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine (CID 174118220) is 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine.

What is the SMILES notation for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine?

The canonical SMILES for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine is Cc1ccc(Sc2cc3c4c(c2)N(c2cccc5oc6ccccc6c25)c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccccc5-c5ccccc5)ccc2B4c2oc4ccc(C(C)(C)C)cc4c2N3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine?

The InChIKey is UGNKBRULHJZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H66BN3O2S/c1-47-27-39-55(40-28-47)82-56-45-64-70-65(46-56)79(62-24-18-26-68-69(62)58-22-15-17-25-66(58)80-68)63-44-54(77(52-34-29-49(30-35-52)73(2,3)4)61-23-16-14-21-57(61)48-19-12-11-13-20-48)38-41-60(63)76(70)72-71(59-43-51(75(8,9)10)33-42-67(59)81-72)78(64)53-36-31-50(32-37-53)74(5,6)7/h11-46H,1-10H3.

What are the key properties of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine?

18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine has a molecular weight of 1084.25 g/mol, XLogP of 19.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-1-yl-11-(4-methylphenyl)sulfanyl-N-(2-phenylphenyl)-22-oxa-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-5-amine is sourced from PubChem (CID 174118220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).