20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene

C68H53BN2S — CID 174123966

About 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene

20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene (PubChem CID 174123966) has the molecular formula C68H53BN2S and a molecular weight of 941.06 g/mol. Its IUPAC name is 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene
• PubChem CID: 174123966
• Molecular Formula: C68H53BN2S
• Molecular Weight: 941.06 g/mol
• Exact Mass: 940.40
• IUPAC Name: 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2ccc5sc6ccccc6c5c2B4N2c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc-3c42)c(C)c1
• InChI: InChI=1S/C68H53BN2S/c1-42-37-43(2)62(44(3)38-42)46-39-53-50-28-20-30-55-66(50)71(57-31-18-17-29-54(57)68(55,47-23-12-8-13-24-47)48-25-14-9-15-26-48)69-64(53)59(40-46)70(58-35-36-61-63(65(58)69)51-27-16-19-32-60(51)72-61)56-34-33-49(67(4,5)6)41-52(56)45-21-10-7-11-22-45/h7-41H,1-6H3
• InChIKey: WNNDSZKUYRLKHB-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.06
LogP ≤ 5	17.01
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 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene?

The IUPAC name of 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene (CID 174123966) is 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene.

What is the SMILES notation for 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene?

The canonical SMILES for 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2ccc5sc6ccccc6c5c2B4N2c4ccccc4C(c4ccccc4)(c4ccccc4)c4cccc-3c42)c(C)c1.

What is the InChIKey of 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene?

The InChIKey is WNNDSZKUYRLKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53BN2S/c1-42-37-43(2)62(44(3)38-42)46-39-53-50-28-20-30-55-66(50)71(57-31-18-17-29-54(57)68(55,47-23-12-8-13-24-47)48-25-14-9-15-26-48)69-64(53)59(40-46)70(58-35-36-61-63(65(58)69)51-27-16-19-32-60(51)72-61)56-34-33-49(67(4,5)6)41-52(56)45-21-10-7-11-22-45/h7-41H,1-6H3.

What are the key properties of 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene?

20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene has a molecular weight of 941.06 g/mol, XLogP of 17.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-tert-butyl-2-phenylphenyl)-9,9-diphenyl-17-(2,4,6-trimethylphenyl)-25-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.026,31.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),26,28,30-pentadecaene is sourced from PubChem (CID 174123966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).