24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene

C63H51BN2S — CID 174016862

About 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene

24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene (PubChem CID 174016862) has the molecular formula C63H51BN2S and a molecular weight of 878.99 g/mol. Its IUPAC name is 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene.

Molecular Properties

• Compound Name: 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene
• PubChem CID: 174016862
• Molecular Formula: C63H51BN2S
• Molecular Weight: 878.99 g/mol
• Exact Mass: 878.39
• IUPAC Name: 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene
• SMILES: Cc1ccc(-c2ccccc2)cc1N1c2cc3c(cc2B2c4c(cc5c(sc6ccccc65)c41)-c1ccc(-c4ccccc4)cc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H51BN2S/c1-40-25-26-45(42-19-11-7-12-20-42)35-55(40)65-57-39-53-52(62(2,3)33-34-63(53,4)5)38-54(57)64-59-50(37-51-49-23-15-16-24-58(49)67-61(51)60(59)65)48-32-29-46(43-21-13-8-14-22-43)36-56(48)66(64)47-30-27-44(28-31-47)41-17-9-6-10-18-41/h6-32,35-39H,33-34H2,1-5H3
• InChIKey: BKHDPIISQAKRDC-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.99
LogP ≤ 5	16.42
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 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene?

The IUPAC name of 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene (CID 174016862) is 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene.

What is the SMILES notation for 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene?

The canonical SMILES for 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene is Cc1ccc(-c2ccccc2)cc1N1c2cc3c(cc2B2c4c(cc5c(sc6ccccc65)c41)-c1ccc(-c4ccccc4)cc1N2c1ccc(-c2ccccc2)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene?

The InChIKey is BKHDPIISQAKRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51BN2S/c1-40-25-26-45(42-19-11-7-12-20-42)35-55(40)65-57-39-53-52(62(2,3)33-34-63(53,4)5)38-54(57)64-59-50(37-51-49-23-15-16-24-58(49)67-61(51)60(59)65)48-32-29-46(43-21-13-8-14-22-43)36-56(48)66(64)47-30-27-44(28-31-47)41-17-9-6-10-18-41/h6-32,35-39H,33-34H2,1-5H3.

What are the key properties of 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene?

24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene has a molecular weight of 878.99 g/mol, XLogP of 16.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24,24,27,27-tetramethyl-31-(2-methyl-5-phenylphenyl)-16-phenyl-19-(4-phenylphenyl)-3-thia-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.04,9.012,32.013,18.021,30.023,28]dotriaconta-1,4,6,8,10,12(32),13(18),14,16,21,23(28),29-dodecaene is sourced from PubChem (CID 174016862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).