18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene

C63H71BN2S — CID 167384258

About 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene

18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167384258) has the molecular formula C63H71BN2S and a molecular weight of 899.15 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167384258
• Molecular Formula: C63H71BN2S
• Molecular Weight: 899.15 g/mol
• Exact Mass: 898.54
• IUPAC Name: 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc3c(c1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H71BN2S/c1-38-33-50-54-51(34-38)66(49-28-23-41(59(5,6)7)35-43(49)39-19-17-16-18-20-39)56-48(27-26-45-53(56)63(14,15)32-31-60(45,8)9)64(54)57-55(65(50)42-24-21-40(22-25-42)58(2,3)4)44-36-46-47(37-52(44)67-57)62(12,13)30-29-61(46,10)11/h16-28,33-37H,29-32H2,1-15H3
• InChIKey: LASWNPSYYDERIK-UHFFFAOYSA-N
• XLogP: 16.25
• 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	899.15
LogP ≤ 5	16.25
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 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene (CID 167384258) is 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc3c(c1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is LASWNPSYYDERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71BN2S/c1-38-33-50-54-51(34-38)66(49-28-23-41(59(5,6)7)35-43(49)39-19-17-16-18-20-39)56-48(27-26-45-53(56)63(14,15)32-31-60(45,8)9)64(54)57-55(65(50)42-24-21-40(22-25-42)58(2,3)4)44-36-46-47(37-52(44)67-57)62(12,13)30-29-61(46,10)11/h16-28,33-37H,29-32H2,1-15H3.

What are the key properties of 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene?

18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 899.15 g/mol, XLogP of 16.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.020,29.022,27]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167384258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).