27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene

C47H35BN2S — CID 177260309

About 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene

27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene (PubChem CID 177260309) has the molecular formula C47H35BN2S and a molecular weight of 675.72 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene
• PubChem CID: 177260309
• Molecular Formula: C47H35BN2S
• Molecular Weight: 675.72 g/mol
• Exact Mass: 675.29
• IUPAC Name: 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C)cc4c2B3c2cccc3c5ccc6sc7ccccc7c6c5n-4c23)c([2H])c1[2H]
• InChI: InChI=1S/C47H35BN2S/c1-28-25-39-44-40(26-28)50-45-33(34-22-24-42-43(46(34)50)35-13-8-9-16-41(35)51-42)14-10-15-37(45)48(44)36-23-17-30(29-11-6-5-7-12-29)27-38(36)49(39)32-20-18-31(19-21-32)47(2,3)4/h5-27H,1-4H3/i5D,6D,7D,11D,12D
• InChIKey: INLHTZIKOGCBTL-KYKXZDJCSA-N
• XLogP: 11.04
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.72
LogP ≤ 5	11.04
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 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene?

The IUPAC name of 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene (CID 177260309) is 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene.

What is the SMILES notation for 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene?

The canonical SMILES for 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C)cc4c2B3c2cccc3c5ccc6sc7ccccc7c6c5n-4c23)c([2H])c1[2H].

What is the InChIKey of 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene?

The InChIKey is INLHTZIKOGCBTL-KYKXZDJCSA-N. The full InChI is InChI=1S/C47H35BN2S/c1-28-25-39-44-40(26-28)50-45-33(34-22-24-42-43(46(34)50)35-13-8-9-16-41(35)51-42)14-10-15-37(45)48(44)36-23-17-30(29-11-6-5-7-12-29)27-38(36)49(39)32-20-18-31(19-21-32)47(2,3)4/h5-27H,1-4H3/i5D,6D,7D,11D,12D.

What are the key properties of 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene?

27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene has a molecular weight of 675.72 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-30-methyl-24-(2,3,4,5,6-pentadeuteriophenyl)-10-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.03,11.04,9.015,33.021,26.032,34]tetratriaconta-2(14),3(11),4,6,8,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaene is sourced from PubChem (CID 177260309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).