[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate

C40H34F2N2O3S — CID 162605965

IUPAC[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate
SMILESCC1C=C2CC3(CC(F)(F)S(=O)(=O)Oc4ccccc4-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)CC(C1)CC23
InChIInChI=1S/C40H34F2N2O3S/c1-25-19-26-21-34-27(20-25)23-39(34,22-26)24-40(41,42)48(45,46)47-35-18-10-9-17-33(35)38-43-36-31-15-7-5-13-29(31)30-14-6-8-16-32(30)37(36)44(38)28-11-3-2-4-12-28/h2-18,20,25-26,34H,19,21-24H2,1H3
InChIKeyMOBSOMAUOGDEDF-UHFFFAOYSA-N
MW660.79 g/mol
LogP10.07
Rot. Bonds7

About [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate

[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate (PubChem CID 162605965) has the molecular formula C40H34F2N2O3S and a molecular weight of 660.79 g/mol. Its IUPAC name is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate.

Molecular Properties

Compound Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate
PubChem CID162605965
Molecular FormulaC40H34F2N2O3S
Molecular Weight660.79 g/mol
Exact Mass660.23
IUPAC Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate
SMILESCC1C=C2CC3(CC(F)(F)S(=O)(=O)Oc4ccccc4-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)CC(C1)CC23
InChIInChI=1S/C40H34F2N2O3S/c1-25-19-26-21-34-27(20-25)23-39(34,22-26)24-40(41,42)48(45,46)47-35-18-10-9-17-33(35)38-43-36-31-15-7-5-13-29(31)30-14-6-8-16-32(30)37(36)44(38)28-11-3-2-4-12-28/h2-18,20,25-26,34H,19,21-24H2,1H3
InChIKeyMOBSOMAUOGDEDF-UHFFFAOYSA-N
XLogP10.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 136731979
CID 136731979
CID 58037848
CID 58037848
CID 58876104
CID 58876104
CID 58876231
CID 58876231
CID 140941037
CID 140941037
CID 140941040
CID 140941040
CID 140941041
CID 140941041
CID 140941045
CID 140941045
CID 140941046
CID 140941046
CID 148862664
CID 148862664
CID 149338307
CID 149338307
CID 149449923
CID 149449923

Frequently Asked Questions

What is the IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate?
The IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate (CID 162605965) is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate.
What is the SMILES notation for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate?
The canonical SMILES for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate is CC1C=C2CC3(CC(F)(F)S(=O)(=O)Oc4ccccc4-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)CC(C1)CC23.
What is the InChIKey of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate?
The InChIKey is MOBSOMAUOGDEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F2N2O3S/c1-25-19-26-21-34-27(20-25)23-39(34,22-26)24-40(41,42)48(45,46)47-35-18-10-9-17-33(35)38-43-36-31-15-7-5-13-29(31)30-14-6-8-16-32(30)37(36)44(38)28-11-3-2-4-12-28/h2-18,20,25-26,34H,19,21-24H2,1H3.
What are the key properties of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate?
[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate has a molecular weight of 660.79 g/mol, XLogP of 10.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1-difluoro-2-(5-methyl-1-tricyclo[5.2.1.03,9]dec-3-enyl)ethanesulfonate is sourced from PubChem (CID 162605965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).