12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine

C74H78BN3S — CID 167385871

About 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine

12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine (PubChem CID 167385871) has the molecular formula C74H78BN3S and a molecular weight of 1052.34 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167385871
• Molecular Formula: C74H78BN3S
• Molecular Weight: 1052.34 g/mol
• Exact Mass: 1051.60
• IUPAC Name: 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccc5c(c32)C(C)(C)CCC5(C)C)c2sc3cc5c(cc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C74H78BN3S/c1-69(2,3)48-30-33-52(34-31-48)77-61-43-53(76(50-26-20-16-21-27-50)51-28-22-17-23-29-51)44-62-65(61)75(59-36-35-56-64(67(59)77)74(13,14)41-40-71(56,7)8)68-66(55-45-57-58(46-63(55)79-68)73(11,12)39-38-72(57,9)10)78(62)60-37-32-49(70(4,5)6)42-54(60)47-24-18-15-19-25-47/h15-37,42-46H,38-41H2,1-14H3
• InChIKey: IIHQSVWONDEMAK-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.34
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine (CID 167385871) is 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccc5c(c32)C(C)(C)CCC5(C)C)c2sc3cc5c(cc3c2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The InChIKey is IIHQSVWONDEMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78BN3S/c1-69(2,3)48-30-33-52(34-31-48)77-61-43-53(76(50-26-20-16-21-27-50)51-28-22-17-23-29-51)44-62-65(61)75(59-36-35-56-64(67(59)77)74(13,14)41-40-71(56,7)8)68-66(55-45-57-58(46-63(55)79-68)73(11,12)39-38-72(57,9)10)78(62)60-37-32-49(70(4,5)6)42-54(60)47-24-18-15-19-25-47/h15-37,42-46H,38-41H2,1-14H3.

What are the key properties of 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine?

12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1052.34 g/mol, XLogP of 19.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,23,23,26,26-octamethyl-N,N-diphenyl-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(32),14,16,19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167385871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).