4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene

C62H47BN2S — CID 174142242

About 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene

4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene (PubChem CID 174142242) has the molecular formula C62H47BN2S and a molecular weight of 862.95 g/mol. Its IUPAC name is 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene.

Molecular Properties

• Compound Name: 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene
• PubChem CID: 174142242
• Molecular Formula: C62H47BN2S
• Molecular Weight: 862.95 g/mol
• Exact Mass: 862.36
• IUPAC Name: 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene
• SMILES: CC1(c2ccc3c(c2)c2cc(C4(C)CC=C5CC5C4)cc4c2n3-c2cc3ccccc3c3c2B4N(c2ccc(-c4ccccc4)cc2)c2cc4sc5ccccc5c4cc2-3)CC=C2CC2C1
• InChI: InChI=1S/C62H47BN2S/c1-61(24-22-38-26-41(38)34-61)43-18-21-53-48(29-43)50-30-44(62(2)25-23-39-27-42(39)35-62)31-52-60(50)64(53)55-28-40-12-6-7-13-46(40)58-51-32-49-47-14-8-9-15-56(47)66-57(49)33-54(51)65(63(52)59(55)58)45-19-16-37(17-20-45)36-10-4-3-5-11-36/h3-23,28-33,41-42H,24-27,34-35H2,1-2H3
• InChIKey: OQZXKODDVITMIV-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.95
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene?

The IUPAC name of 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene (CID 174142242) is 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene.

What is the SMILES notation for 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene?

The canonical SMILES for 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene is CC1(c2ccc3c(c2)c2cc(C4(C)CC=C5CC5C4)cc4c2n3-c2cc3ccccc3c3c2B4N(c2ccc(-c4ccccc4)cc2)c2cc4sc5ccccc5c4cc2-3)CC=C2CC2C1.

What is the InChIKey of 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene?

The InChIKey is OQZXKODDVITMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BN2S/c1-61(24-22-38-26-41(38)34-61)43-18-21-53-48(29-43)50-30-44(62(2)25-23-39-27-42(39)35-62)31-52-60(50)64(53)55-28-40-12-6-7-13-46(40)58-51-32-49-47-14-8-9-15-56(47)66-57(49)33-54(51)65(63(52)59(55)58)45-19-16-37(17-20-45)36-10-4-3-5-11-36/h3-23,28-33,41-42H,24-27,34-35H2,1-2H3.

What are the key properties of 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene?

4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene has a molecular weight of 862.95 g/mol, XLogP of 15.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-36-(4-phenylphenyl)-32-thia-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.016,21.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14,16,18,20,22(37),23(35),24,26,28,30,33-heptadecaene is sourced from PubChem (CID 174142242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).