15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

C65H73BN2S — CID 166019057

About 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 166019057) has the molecular formula C65H73BN2S and a molecular weight of 925.19 g/mol. Its IUPAC name is 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 166019057
• Molecular Formula: C65H73BN2S
• Molecular Weight: 925.19 g/mol
• Exact Mass: 924.56
• IUPAC Name: 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc2c53)C2(C)CCC7(C)C2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C65H73BN2S/c1-59(2,3)40-21-24-43(25-22-40)67-52-36-47-46(62(10,11)27-28-63(47,12)13)35-50(52)66-56-53(67)32-42(61(7,8)9)33-54(56)68(51-26-23-41(60(4,5)6)31-44(51)39-19-17-16-18-20-39)57-45-34-48-49(37-55(45)69-58(57)66)65(15)30-29-64(48,14)38-65/h16-26,31-37H,27-30,38H2,1-15H3
• InChIKey: FWIGQVIUTMLQFC-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.19
LogP ≤ 5	16.61
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-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (CID 166019057) is 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc2c53)C2(C)CCC7(C)C2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is FWIGQVIUTMLQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73BN2S/c1-59(2,3)40-21-24-43(25-22-40)67-52-36-47-46(62(10,11)27-28-63(47,12)13)35-50(52)66-56-53(67)32-42(61(7,8)9)33-54(56)68(51-26-23-41(60(4,5)6)31-44(51)39-19-17-16-18-20-39)57-45-34-48-49(37-55(45)69-58(57)66)65(15)30-29-64(48,14)38-65/h16-26,31-37H,27-30,38H2,1-15H3.

What are the key properties of 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 925.19 g/mol, XLogP of 16.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(4-tert-butylphenyl)-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,23,26-hexamethyl-30-thia-12,18-diaza-1-boranonacyclo[15.14.1.123,26.02,11.04,9.013,32.019,31.020,29.022,27]tritriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 166019057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).