[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole

C65H43F3N4O4S — CID 157450914

IUPAC[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole
SMILESCS(=O)(=O)Oc1c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)ccc2ccccc12.FC(F)(F)COc1cccc2cccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)c12
InChIInChI=1S/C33H21F3N2O.C32H22N2O3S/c34-33(35,36)20-39-28-19-9-11-21-10-8-18-27(29(21)28)32-37-30-25-16-6-4-14-23(25)24-15-5-7-17-26(24)31(30)38(32)22-12-2-1-3-13-22;1-38(35,36)37-31-23-14-6-5-11-21(23)19-20-28(31)32-33-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)30(29)34(32)22-12-3-2-4-13-22/h1-19H,20H2;2-20H,1H3
InChIKeyBSUFZVCWOHXUCX-UHFFFAOYSA-N
MW1033.14 g/mol
LogP16.58
Rot. Bonds8

About [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole

[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole (PubChem CID 157450914) has the molecular formula C65H43F3N4O4S and a molecular weight of 1033.14 g/mol. Its IUPAC name is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole
PubChem CID157450914
Molecular FormulaC65H43F3N4O4S
Molecular Weight1033.14 g/mol
Exact Mass1032.30
IUPAC Name[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole
SMILESCS(=O)(=O)Oc1c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)ccc2ccccc12.FC(F)(F)COc1cccc2cccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)c12
InChIInChI=1S/C33H21F3N2O.C32H22N2O3S/c34-33(35,36)20-39-28-19-9-11-21-10-8-18-27(29(21)28)32-37-30-25-16-6-4-14-23(25)24-15-5-7-17-26(24)31(30)38(32)22-12-2-1-3-13-22;1-38(35,36)37-31-23-14-6-5-11-21(23)19-20-28(31)32-33-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)30(29)34(32)22-12-3-2-4-13-22/h1-19H,20H2;2-20H,1H3
InChIKeyBSUFZVCWOHXUCX-UHFFFAOYSA-N
XLogP16.58
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.14
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 101875831
2-(4-Fluorophenyl)-1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole
CID 139244552
2,10-Bis(4-methoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 57667724
3-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole
CID 58511314
N-[2-[4-[4-(benzotriazol-2-yl)phenyl]-6-[3-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,5-triazin-2-yl]naphthalen-1-yl]-1,1,1-trifluoromethanesulfonamide
CID 68022591
[(E)-[[11-(cyclohexylmethyl)-5-(4,5-diphenyl-1H-imidazol-2-yl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 87281150
(NZ)-N-[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]hydroxylamine
CID 89700951
N-[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]hydroxylamine
CID 89700952
[(E)-[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 89707521
[[[5-(4,5-diphenyl-1H-imidazol-2-yl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 123441805
(2R)-1-[2-(hydroxymethyl)-4-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]naphthalen-1-yl]benzimidazol-1-yl]-3-naphthalen-1-yloxypropan-2-ol
CID 134597143
[2-(3-Phenylphenanthro[9,10-d]imidazol-2-yl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 140941037

Frequently Asked Questions

What is the IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
The IUPAC name of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole (CID 157450914) is [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole.
What is the SMILES notation for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
The canonical SMILES for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole is CS(=O)(=O)Oc1c(-c2nc3c4ccccc4c4ccccc4c3n2-c2ccccc2)ccc2ccccc12.FC(F)(F)COc1cccc2cccc(-c3nc4c5ccccc5c5ccccc5c4n3-c3ccccc3)c12.
What is the InChIKey of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
The InChIKey is BSUFZVCWOHXUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F3N2O.C32H22N2O3S/c34-33(35,36)20-39-28-19-9-11-21-10-8-18-27(29(21)28)32-37-30-25-16-6-4-14-23(25)24-15-5-7-17-26(24)31(30)38(32)22-12-2-1-3-13-22;1-38(35,36)37-31-23-14-6-5-11-21(23)19-20-28(31)32-33-29-26-17-9-7-15-24(26)25-16-8-10-18-27(25)30(29)34(32)22-12-3-2-4-13-22/h1-19H,20H2;2-20H,1H3.
What are the key properties of [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole?
[2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole has a molecular weight of 1033.14 g/mol, XLogP of 16.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylphenanthro[9,10-d]imidazol-2-yl)naphthalen-1-yl] methanesulfonate;3-phenyl-2-[8-(2,2,2-trifluoroethoxy)naphthalen-1-yl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 157450914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).