20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene

C60H45BN2S — CID 174123975

About 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene

20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene (PubChem CID 174123975) has the molecular formula C60H45BN2S and a molecular weight of 836.91 g/mol. Its IUPAC name is 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene.

Molecular Properties

• Compound Name: 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene
• PubChem CID: 174123975
• Molecular Formula: C60H45BN2S
• Molecular Weight: 836.91 g/mol
• Exact Mass: 836.34
• IUPAC Name: 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1sc1ccccc14)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31
• InChI: InChI=1S/C60H45BN2S/c1-38-35-47-44-26-18-28-49-56(44)63(52-29-16-15-27-48(52)60(49,40-21-10-6-11-22-40)41-23-12-7-13-24-41)61-50-33-32-45-43-25-14-17-30-54(43)64-58(45)57(50)62(53(36-38)55(47)61)51-34-31-42(59(2,3)4)37-46(51)39-19-8-5-9-20-39/h5-37H,1-4H3
• InChIKey: ROAHIGJYAOBIMZ-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.91
LogP ≤ 5	14.73
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)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

The IUPAC name of 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene (CID 174123975) is 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene.

What is the SMILES notation for 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

The canonical SMILES for 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1sc1ccccc14)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31.

What is the InChIKey of 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

The InChIKey is ROAHIGJYAOBIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45BN2S/c1-38-35-47-44-26-18-28-49-56(44)63(52-29-16-15-27-48(52)60(49,40-21-10-6-11-22-40)41-23-12-7-13-24-41)61-50-33-32-45-43-25-14-17-30-54(43)64-58(45)57(50)62(53(36-38)55(47)61)51-34-31-42(59(2,3)4)37-46(51)39-19-8-5-9-20-39/h5-37H,1-4H3.

What are the key properties of 20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene?

20-(4-tert-butyl-2-phenylphenyl)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene has a molecular weight of 836.91 g/mol, XLogP of 14.73, 4 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)-17-methyl-9,9-diphenyl-23-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22(30),24,26,28,31-pentadecaene is sourced from PubChem (CID 174123975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).