8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol

C46H40BN3S — CID 174083949

About 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol

8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol (PubChem CID 174083949) has the molecular formula C46H40BN3S and a molecular weight of 677.73 g/mol. Its IUPAC name is 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol.

Molecular Properties

• Compound Name: 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol
• PubChem CID: 174083949
• Molecular Formula: C46H40BN3S
• Molecular Weight: 677.73 g/mol
• Exact Mass: 677.30
• IUPAC Name: 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol
• SMILES: Cc1c(C)n2c3c(cccc13)B(c1ccc(N(C3=CCCCC3)c3ccccc3)cc1)c1c(S)cc(N(c3ccccc3)c3ccccc3)cc1-2
• InChI: InChI=1S/C46H40BN3S/c1-32-33(2)48-43-30-40(50(37-20-11-5-12-21-37)38-22-13-6-14-23-38)31-44(51)45(43)47(42-25-15-24-41(32)46(42)48)34-26-28-39(29-27-34)49(35-16-7-3-8-17-35)36-18-9-4-10-19-36/h3,5-8,11-18,20-31,51H,4,9-10,19H2,1-2H3
• InChIKey: UISFWQDRILRMEQ-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 11.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.73
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol?

The IUPAC name of 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol (CID 174083949) is 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol.

What is the SMILES notation for 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol?

The canonical SMILES for 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol is Cc1c(C)n2c3c(cccc13)B(c1ccc(N(C3=CCCCC3)c3ccccc3)cc1)c1c(S)cc(N(c3ccccc3)c3ccccc3)cc1-2.

What is the InChIKey of 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol?

The InChIKey is UISFWQDRILRMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40BN3S/c1-32-33(2)48-43-30-40(50(37-20-11-5-12-21-37)38-22-13-6-14-23-38)31-44(51)45(43)47(42-25-15-24-41(32)46(42)48)34-26-28-39(29-27-34)49(35-16-7-3-8-17-35)36-18-9-4-10-19-36/h3,5-8,11-18,20-31,51H,4,9-10,19H2,1-2H3.

What are the key properties of 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol?

8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol has a molecular weight of 677.73 g/mol, XLogP of 10.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[N-(cyclohexen-1-yl)anilino]phenyl]-14,15-dimethyl-4-(N-phenylanilino)-1-aza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene-6-thiol is sourced from PubChem (CID 174083949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).