11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene

C64H49BN2S — CID 174140164

About 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene

11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene (PubChem CID 174140164) has the molecular formula C64H49BN2S and a molecular weight of 888.99 g/mol. Its IUPAC name is 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene
• PubChem CID: 174140164
• Molecular Formula: C64H49BN2S
• Molecular Weight: 888.99 g/mol
• Exact Mass: 888.37
• IUPAC Name: 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene
• SMILES: CCCCc1ccc(N2c3cc4c(c5c3B(c3c2sc2ccccc32)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C64H49BN2S/c1-4-5-22-41-37-38-53(48(39-41)42-23-9-6-10-24-42)66-55-40-49-45-29-15-17-32-50(45)63(2,3)58(49)57-47-31-21-34-52-61(47)67(65(60(55)57)59-46-30-16-20-36-56(46)68-62(59)66)54-35-19-18-33-51(54)64(52,43-25-11-7-12-26-43)44-27-13-8-14-28-44/h6-21,23-40H,4-5,22H2,1-3H3
• InChIKey: NRHBAIMKWJSQRH-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.99
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

The IUPAC name of 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene (CID 174140164) is 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene.

What is the SMILES notation for 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

The canonical SMILES for 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene is CCCCc1ccc(N2c3cc4c(c5c3B(c3c2sc2ccccc32)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

The InChIKey is NRHBAIMKWJSQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49BN2S/c1-4-5-22-41-37-38-53(48(39-41)42-23-9-6-10-24-42)66-55-40-49-45-29-15-17-32-50(45)63(2,3)58(49)57-47-31-21-34-52-61(47)67(65(60(55)57)59-46-30-16-20-36-56(46)68-62(59)66)54-35-19-18-33-51(54)64(52,43-25-11-7-12-26-43)44-27-13-8-14-28-44/h6-21,23-40H,4-5,22H2,1-3H3.

What are the key properties of 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene has a molecular weight of 888.99 g/mol, XLogP of 15.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-butyl-2-phenylphenyl)-21,21-dimethyl-29,29-diphenyl-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene is sourced from PubChem (CID 174140164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).