12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene

C58H69BN2S — CID 167384158

About 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene

12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene (PubChem CID 167384158) has the molecular formula C58H69BN2S and a molecular weight of 837.08 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene
• PubChem CID: 167384158
• Molecular Formula: C58H69BN2S
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.53
• IUPAC Name: 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1c(ccc4c1C(C)(C)CCC4(C)C)B3c1c(sc3cc4c(cc13)C(C)(C)CCC4(C)C)N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C58H69BN2S/c1-34-29-45-50-46(30-34)61(44-24-19-37(31-35(44)2)54(6,7)8)51-43(23-22-40-48(51)58(15,16)28-27-55(40,9)10)59(50)49-39-32-41-42(57(13,14)26-25-56(41,11)12)33-47(39)62-52(49)60(45)38-20-17-36(18-21-38)53(3,4)5/h17-24,29-33H,25-28H2,1-16H3
• InChIKey: UQVMLEUVRJDKHL-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	14.89
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 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene?

The IUPAC name of 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene (CID 167384158) is 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene.

What is the SMILES notation for 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene?

The canonical SMILES for 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1c(ccc4c1C(C)(C)CCC4(C)C)B3c1c(sc3cc4c(cc13)C(C)(C)CCC4(C)C)N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene?

The InChIKey is UQVMLEUVRJDKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69BN2S/c1-34-29-45-50-46(30-34)61(44-24-19-37(31-35(44)2)54(6,7)8)51-43(23-22-40-48(51)58(15,16)28-27-55(40,9)10)59(50)49-39-32-41-42(57(13,14)26-25-56(41,11)12)33-47(39)62-52(49)60(45)38-20-17-36(18-21-38)53(3,4)5/h17-24,29-33H,25-28H2,1-16H3.

What are the key properties of 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene?

12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene has a molecular weight of 837.08 g/mol, XLogP of 14.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-6,6,9,9,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13,15,17(32),19(31),21,23(28),29-decaene is sourced from PubChem (CID 167384158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).