2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium

C38H25F6N4OS+3 — CID 139244345

IUPAC2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
SMILESCC12Oc3ccccc3C1=C1C(=C3C=C(c4ccc(-c5[nH]c6c7ccc[nH+]c7c7[nH+]cccc7c6[nH+]5)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C38H22F6N4OS/c1-34-26(20-7-3-4-10-24(20)49-34)28-27(36(39,40)38(43,44)37(28,41)42)23-17-25(50-35(23,34)2)18-11-13-19(14-12-18)33-47-31-21-8-5-15-45-29(21)30-22(32(31)48-33)9-6-16-46-30/h3-17H,1-2H3,(H,47,48)/p+3
InChIKeyDGLHLPPYLXROFR-UHFFFAOYSA-Q
MW699.70 g/mol
LogP8.26
Rot. Bonds2

About 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium

2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium (PubChem CID 139244345) has the molecular formula C38H25F6N4OS+3 and a molecular weight of 699.70 g/mol. Its IUPAC name is 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium.

Molecular Properties

Compound Name2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
PubChem CID139244345
Molecular FormulaC38H25F6N4OS+3
Molecular Weight699.70 g/mol
Exact Mass699.16
IUPAC Name2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
SMILESCC12Oc3ccccc3C1=C1C(=C3C=C(c4ccc(-c5[nH]c6c7ccc[nH+]c7c7[nH+]cccc7c6[nH+]5)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C38H22F6N4OS/c1-34-26(20-7-3-4-10-24(20)49-34)28-27(36(39,40)38(43,44)37(28,41)42)23-17-25(50-35(23,34)2)18-11-13-19(14-12-18)33-47-31-21-8-5-15-45-29(21)30-22(32(31)48-33)9-6-16-46-30/h3-17H,1-2H3,(H,47,48)/p+3
InChIKeyDGLHLPPYLXROFR-UHFFFAOYSA-Q
XLogP8.26
TPSA67.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.70
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium with MolForge

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Related Compounds

2-(4-Methoxyphenyl)-1h-imidazo[4,5-f][1,10]phenanthroline
CID 46206197
2-(4-ethoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 57396109
2-(4-propoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46866650
2-(4-propan-2-yloxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46866651
2-(4-butoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 46866652
N-[2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]quinolin-4-amine
CID 118710880
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 139244342
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
CID 139244343
2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 139244344
2-(2-Methoxy-phenyl)-1h-1,3,7,8-tetraaza-cyclopenta[l]phenanthrene
CID 46866447
2-(3-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 58250269
1'-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 68046961

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium?
The IUPAC name of 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium (CID 139244345) is 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium.
What is the SMILES notation for 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium?
The canonical SMILES for 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium is CC12Oc3ccccc3C1=C1C(=C3C=C(c4ccc(-c5[nH]c6c7ccc[nH+]c7c7[nH+]cccc7c6[nH+]5)cc4)SC32C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium?
The InChIKey is DGLHLPPYLXROFR-UHFFFAOYSA-Q. The full InChI is InChI=1S/C38H22F6N4OS/c1-34-26(20-7-3-4-10-24(20)49-34)28-27(36(39,40)38(43,44)37(28,41)42)23-17-25(50-35(23,34)2)18-11-13-19(14-12-18)33-47-31-21-8-5-15-45-29(21)30-22(32(31)48-33)9-6-16-46-30/h3-17H,1-2H3,(H,47,48)/p+3.
What are the key properties of 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium?
2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium has a molecular weight of 699.70 g/mol, XLogP of 8.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium is sourced from PubChem (CID 139244345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).