5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate

C65H59F3Ir2N6O5S-4 — CID 162188897

IUPAC5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
SMILESCCn1c2ccccc2c2cnc(-c3[c-]cccc3)cc21.CCn1c2ccccc2c2cnc(-c3ccccc3)cc21.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C19H16N2.C19H15N2.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-2-21-18-11-7-6-10-15(18)16-13-20-17(12-19(16)21)14-8-4-3-5-9-14;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,2H2,1H3;3-8,10-13H,2H2,1H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
InChIKeyCSEMCPHJQYJNOY-UHFFFAOYSA-M
MW1477.72 g/mol
LogP14.53
Rot. Bonds6

About 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate

5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate (PubChem CID 162188897) has the molecular formula C65H59F3Ir2N6O5S-4 and a molecular weight of 1477.72 g/mol. Its IUPAC name is 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

Compound Name5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
PubChem CID162188897
Molecular FormulaC65H59F3Ir2N6O5S-4
Molecular Weight1477.72 g/mol
Exact Mass1478.35
IUPAC Name5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
SMILESCCn1c2ccccc2c2cnc(-c3[c-]cccc3)cc21.CCn1c2ccccc2c2cnc(-c3ccccc3)cc21.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
InChIInChI=1S/C19H16N2.C19H15N2.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-2-21-18-11-7-6-10-15(18)16-13-20-17(12-19(16)21)14-8-4-3-5-9-14;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,2H2,1H3;3-8,10-13H,2H2,1H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
InChIKeyCSEMCPHJQYJNOY-UHFFFAOYSA-M
XLogP14.53
TPSA159.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.72
LogP ≤ 514.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Platinum;trifluoromethanesulfonate;tetrakis(5,10,15-tris(4-methylphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin)
CID 135440023
Palladium;trifluoromethanesulfonate;tetrakis(5,10,15-tris(4-methylphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin)
CID 135440024
5,15-Bis(1-methylpyridin-1-ium-4-yl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;methanol;bis(trifluoromethanesulfonate);ZINC
CID 139202285
bis(2-[2-carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);platinum(2+)
CID 57872665
iridium;3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;pentane-2,4-diol;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide
CID 58299274
2-(2-carbazol-9-yl-5-methylbenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1-[2-[2-carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum(2+)
CID 58401636
5,7,18,20-tetrakis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
CID 126738788
5,20-bis[(E)-2-(1-methylindol-3-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;bis(trifluoromethanesulfonate)
CID 126738806
9-[2,6-Bis[4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]pyridin-3-yl]-4-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-6-[2-[[3,5-dimethyl-4-[9-[3-[5-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]pyridin-3-yl]phenyl]pyridin-4-yl]carbazol-3-yl]phenyl]methyl]-3,5-dimethylphenyl]carbazole
CID 139313534
9-[2-[2-[3-[2-[2-Carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)
CID 153319951
2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
Ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonate;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157168971

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate?
The IUPAC name of 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate (CID 162188897) is 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate.
What is the SMILES notation for 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate?
The canonical SMILES for 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate is CCn1c2ccccc2c2cnc(-c3[c-]cccc3)cc21.CCn1c2ccccc2c2cnc(-c3ccccc3)cc21.CO.CO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].
What is the InChIKey of 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate?
The InChIKey is CSEMCPHJQYJNOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16N2.C19H15N2.2C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-2-21-18-11-7-6-10-15(18)16-13-20-17(12-19(16)21)14-8-4-3-5-9-14;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,2H2,1H3;3-8,10-13H,2H2,1H3;2*2-7,9H,1H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1.
What are the key properties of 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate?
5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1477.72 g/mol, XLogP of 14.53, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-phenylpyrido[4,3-b]indole;5-ethyl-3-phenylpyrido[4,3-b]indole;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 162188897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).