15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene

C63H59BN2S — CID 174133177

About 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene

15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene (PubChem CID 174133177) has the molecular formula C63H59BN2S and a molecular weight of 887.06 g/mol. Its IUPAC name is 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene
• PubChem CID: 174133177
• Molecular Formula: C63H59BN2S
• Molecular Weight: 887.06 g/mol
• Exact Mass: 886.45
• IUPAC Name: 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc5c(c4-c4cc(C(C)(C)C)ccc42)C(C)(C)c2ccccc2-5)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2ccc4sc5ccccc5c4c23)cc1
• InChI: InChI=1S/C63H59BN2S/c1-60(2,3)39-25-29-42(30-26-39)66-50-32-28-41(62(7,8)9)36-47(50)56-57-46(43-21-15-17-23-48(43)63(57,10)11)37-52-59(56)64(66)58-51(33-34-54-55(58)44-22-16-18-24-53(44)67-54)65(52)49-31-27-40(61(4,5)6)35-45(49)38-19-13-12-14-20-38/h12-37H,1-11H3
• InChIKey: QKUJDPKKMZOJOI-UHFFFAOYSA-N
• XLogP: 16.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.06
LogP ≤ 5	16.63
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 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene?

The IUPAC name of 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene (CID 174133177) is 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene?

The canonical SMILES for 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene is CC(C)(C)c1ccc(N2B3c4c(cc5c(c4-c4cc(C(C)(C)C)ccc42)C(C)(C)c2ccccc2-5)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2ccc4sc5ccccc5c4c23)cc1.

What is the InChIKey of 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene?

The InChIKey is QKUJDPKKMZOJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59BN2S/c1-60(2,3)39-25-29-42(30-26-39)66-50-32-28-41(62(7,8)9)36-47(50)56-57-46(43-21-15-17-23-48(43)63(57,10)11)37-52-59(56)64(66)58-51(33-34-54-55(58)44-22-16-18-24-53(44)67-54)65(52)49-31-27-40(61(4,5)6)35-45(49)38-19-13-12-14-20-38/h12-37H,1-11H3.

What are the key properties of 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene?

15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene has a molecular weight of 887.06 g/mol, XLogP of 16.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-29-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.022,30.023,28]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 174133177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).