16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene

C71H55BN2S — CID 174142388

About 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene

16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene (PubChem CID 174142388) has the molecular formula C71H55BN2S and a molecular weight of 979.11 g/mol. Its IUPAC name is 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene.

Molecular Properties

• Compound Name: 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene
• PubChem CID: 174142388
• Molecular Formula: C71H55BN2S
• Molecular Weight: 979.11 g/mol
• Exact Mass: 978.42
• IUPAC Name: 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene
• SMILES: CC1(c2ccc3c(c2)c2cc(C4(C)CC=C5CC5C4)cc4c2n3-c2c3c(cc5c2C(C)(C)c2ccccc2-5)-c2cc5c(cc2N(c2ccc(-c6ccccc6)cc2)B34)sc2cc3ccccc3cc25)CC=C2CC2C1
• InChI: InChI=1S/C71H55BN2S/c1-69(2)59-17-11-10-16-51(59)56-36-57-53-35-55-54-30-42-14-8-9-15-43(42)31-63(54)75-64(55)37-62(53)74(50-21-18-41(19-22-50)40-12-6-5-7-13-40)72-60-34-49(71(4)27-25-45-29-47(45)39-71)33-58-52-32-48(70(3)26-24-44-28-46(44)38-70)20-23-61(52)73(67(58)60)68(65(56)69)66(57)72/h5-25,30-37,46-47H,26-29,38-39H2,1-4H3
• InChIKey: JNYRKWZDJPZPLT-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.11
LogP ≤ 5	17.51
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 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene?

The IUPAC name of 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene (CID 174142388) is 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene.

What is the SMILES notation for 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene?

The canonical SMILES for 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene is CC1(c2ccc3c(c2)c2cc(C4(C)CC=C5CC5C4)cc4c2n3-c2c3c(cc5c2C(C)(C)c2ccccc2-5)-c2cc5c(cc2N(c2ccc(-c6ccccc6)cc2)B34)sc2cc3ccccc3cc25)CC=C2CC2C1.

What is the InChIKey of 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene?

The InChIKey is JNYRKWZDJPZPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H55BN2S/c1-69(2)59-17-11-10-16-51(59)56-36-57-53-35-55-54-30-42-14-8-9-15-43(42)31-63(54)75-64(55)37-62(53)74(50-21-18-41(19-22-50)40-12-6-5-7-13-40)72-60-34-49(71(4)27-25-45-29-47(45)39-71)33-58-52-32-48(70(3)26-24-44-28-46(44)38-70)20-23-61(52)73(67(58)60)68(65(56)69)66(57)72/h5-25,30-37,46-47H,26-29,38-39H2,1-4H3.

What are the key properties of 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene?

16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene has a molecular weight of 979.11 g/mol, XLogP of 17.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16-dimethyl-4,9-bis(3-methyl-3-bicyclo[4.1.0]hept-5-enyl)-43-(4-phenylphenyl)-39-thia-13,43-diaza-1-boradodecacyclo[23.18.1.12,6.07,12.014,44.015,23.017,22.026,42.028,40.029,38.031,36.013,45]pentatetraconta-2,4,6(45),7(12),8,10,14(44),15(23),17,19,21,24,26(42),27,29,31,33,35,37,40-icosaene is sourced from PubChem (CID 174142388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).