18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine

C83H76BN3OS2 — CID 174118163

About 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine

18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine (PubChem CID 174118163) has the molecular formula C83H76BN3OS2 and a molecular weight of 1206.49 g/mol. Its IUPAC name is 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine
• PubChem CID: 174118163
• Molecular Formula: C83H76BN3OS2
• Molecular Weight: 1206.49 g/mol
• Exact Mass: 1205.55
• IUPAC Name: 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine
• SMILES: Cc1ccc(S(C)(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(sc5ccc(C(C)(C)C)cc25)B4c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4-c4ccccc4)cc2N3c2ccc3oc4ccccc4c3c2)cc1
• InChI: InChI=1S/C83H76BN3OS2/c1-53-26-41-63(42-27-53)90(12,64-43-28-54(2)29-44-64)65-51-73-78-74(52-65)87(60-37-32-57(33-38-60)82(6,7)8)79-69-48-58(83(9,10)11)34-47-77(69)89-80(79)84(78)70-45-39-62(50-72(70)86(73)61-40-46-76-68(49-61)67-23-17-19-25-75(67)88-76)85(59-35-30-56(31-36-59)81(3,4)5)71-24-18-16-22-66(71)55-20-14-13-15-21-55/h13-52H,1-12H3
• InChIKey: MKXQOXXRVBZEMF-UHFFFAOYSA-N
• XLogP: 22.44
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.49
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine?

The IUPAC name of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine (CID 174118163) is 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine.

What is the SMILES notation for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine?

The canonical SMILES for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine is Cc1ccc(S(C)(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(sc5ccc(C(C)(C)C)cc25)B4c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4-c4ccccc4)cc2N3c2ccc3oc4ccccc4c3c2)cc1.

What is the InChIKey of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine?

The InChIKey is MKXQOXXRVBZEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H76BN3OS2/c1-53-26-41-63(42-27-53)90(12,64-43-28-54(2)29-44-64)65-51-73-78-74(52-65)87(60-37-32-57(33-38-60)82(6,7)8)79-69-48-58(83(9,10)11)34-47-77(69)89-80(79)84(78)70-45-39-62(50-72(70)86(73)61-40-46-76-68(49-61)67-23-17-19-25-75(67)88-76)85(59-35-30-56(31-36-59)81(3,4)5)71-24-18-16-22-66(71)55-20-14-13-15-21-55/h13-52H,1-12H3.

What are the key properties of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine?

18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine has a molecular weight of 1206.49 g/mol, XLogP of 22.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-2-yl-11-[methyl-bis(4-methylphenyl)-λ4-sulfanyl]-N-(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-5-amine is sourced from PubChem (CID 174118163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).