2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol

C24H14ClF4IN2O — CID 87656802

IUPAC2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc2c(c1)c1cc(I)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21)C(F)(F)F
InChIInChI=1S/C24H14ClF4IN2O/c1-23(33,24(27,28)29)11-5-7-13-15(9-11)16-10-12(30)6-8-14(16)21-20(13)31-22(32-21)19-17(25)3-2-4-18(19)26/h2-10,33H,1H3,(H,31,32)
InChIKeyUNAIRLSDKSMKJH-UHFFFAOYSA-N
MW584.74 g/mol
LogP7.70
Rot. Bonds2

About 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol

2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 87656802) has the molecular formula C24H14ClF4IN2O and a molecular weight of 584.74 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID87656802
Molecular FormulaC24H14ClF4IN2O
Molecular Weight584.74 g/mol
Exact Mass583.98
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc2c(c1)c1cc(I)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21)C(F)(F)F
InChIInChI=1S/C24H14ClF4IN2O/c1-23(33,24(27,28)29)11-5-7-13-15(9-11)16-10-12(30)6-8-14(16)21-20(13)31-22(32-21)19-17(25)3-2-4-18(19)26/h2-10,33H,1H3,(H,31,32)
InChIKeyUNAIRLSDKSMKJH-UHFFFAOYSA-N
XLogP7.70
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol
CID 24861203
2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazole
CID 24860777
4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene
CID 24887119
4-(2-chloro-6-fluorophenyl)-14-thia-3,5-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 25002608
5-iodo-2-[3-(5-iodo-1H-phenanthro[9,10-d]imidazol-2-yl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 3106828
2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide
CID 67380503
7-chloro-2-(2-chloro-6-fluorophenyl)-N-[5-(2-hydroxypropan-2-yl)-1-propan-2-ylbenzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 53357214
[2-(2-chloro-6-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanamine
CID 82292580
9-amino-2-(2-amino-6-methylphenyl)-1H-phenanthro[9,10-d]imidazol-6-ol;butane
CID 143466331
4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 58000828
5-[2-(2-chloro-6-fluorophenyl)-4-phenyl-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine
CID 11705579
8-(2-chloro-6-fluorophenyl)-N-pyridazin-3-yl-7H-purin-6-amine
CID 67382661

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol (CID 87656802) is 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc2c(c1)c1cc(I)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21)C(F)(F)F.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UNAIRLSDKSMKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF4IN2O/c1-23(33,24(27,28)29)11-5-7-13-15(9-11)16-10-12(30)6-8-14(16)21-20(13)31-22(32-21)19-17(25)3-2-4-18(19)26/h2-10,33H,1H3,(H,31,32).
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol?
2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 584.74 g/mol, XLogP of 7.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87656802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).