1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline

C141H103F3Ir4N10O4-6 — CID 159635810

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.FC(F)(F)c1ccc(-c2cc3nc(-c4[c-]cccc4)ncc3c3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1
InChIInChI=1S/C25H14F3N2.3C24H15N2.2C17H14N.2C5H8O2.4Ir/c26-25(27,28)18-12-10-16(11-13-18)21-14-23-22(20-9-5-4-8-19(20)21)15-29-24(30-23)17-6-2-1-3-7-17;1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)23(21)26-24(25-22)19-12-5-2-6-13-19;2*1-3-9-17(10-4-1)21-15-23-22(20-14-8-7-13-19(20)21)16-25-24(26-23)18-11-5-2-6-12-18;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;2*1-4(6)3-5(2)7;;;;/h1-6,8-15H;1-12,14-16H;2*1-11,13-16H;3-8,10-11H,1-2H3;3-10H,1-2H3;2*3,6H,1-2H3;;;;/q6*-1;;;;;;
InChIKeyVHMRBUHRMDILQP-UHFFFAOYSA-N
MW2827.30 g/mol
LogP35.39
Rot. Bonds12

About 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline

1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline (PubChem CID 159635810) has the molecular formula C141H103F3Ir4N10O4-6 and a molecular weight of 2827.30 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline
PubChem CID159635810
Molecular FormulaC141H103F3Ir4N10O4-6
Molecular Weight2827.30 g/mol
Exact Mass2828.67
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.FC(F)(F)c1ccc(-c2cc3nc(-c4[c-]cccc4)ncc3c3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1
InChIInChI=1S/C25H14F3N2.3C24H15N2.2C17H14N.2C5H8O2.4Ir/c26-25(27,28)18-12-10-16(11-13-18)21-14-23-22(20-9-5-4-8-19(20)21)15-29-24(30-23)17-6-2-1-3-7-17;1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)23(21)26-24(25-22)19-12-5-2-6-13-19;2*1-3-9-17(10-4-1)21-15-23-22(20-14-8-7-13-19(20)21)16-25-24(26-23)18-11-5-2-6-12-18;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;2*1-4(6)3-5(2)7;;;;/h1-6,8-15H;1-12,14-16H;2*1-11,13-16H;3-8,10-11H,1-2H3;3-10H,1-2H3;2*3,6H,1-2H3;;;;/q6*-1;;;;;;
InChIKeyVHMRBUHRMDILQP-UHFFFAOYSA-N
XLogP35.39
TPSA203.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002827.30
LogP ≤ 535.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline with MolForge

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Related Compounds

7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-3-yl-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane
CID 139184536
2-[3-[5-[9-[2-Cyano-5-[2-cyano-6-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 137381474
4-[4-[2-[9-[2-Cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137386454
9-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-[4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-[[3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]carbazol-2-yl]phenyl]methyl]pyridin-2-yl]phenyl]carbazol-3-yl]-3-methylphenyl]-5-pyridin-2-ylphenyl]-2,7-bis(trifluoromethyl)carbazole
CID 138578841
9-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-[4-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[5-[[3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]carbazol-2-yl]phenyl]methyl]pyridin-3-yl]phenyl]carbazol-3-yl]-3-methylphenyl]-5-pyridin-3-ylphenyl]-2,7-bis(trifluoromethyl)carbazole
CID 138578905
4-[3,6-Bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[4-[4-[[4-[9-[2-(4-carbazol-9-yl-3-pyridinyl)-4-cyano-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-3,5-dimethylphenyl]methyl]carbazol-9-yl]-3-pyridinyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 146428965
3-[3-[4-[9-[5-Cyano-2-[3-cyano-5-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-4-yl]pyrimidin-2-yl]carbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]-5-(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 155217961
2-[3-[5-[9-[2-Cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]phenyl]-2,7-di(pyrimidin-2-yl)carbazol-3-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-4-[3-cyano-5-(trifluoromethyl)phenyl]-6-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
CID 155217984
9-[5-(2,6-Difluorophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3-[2-[9-[5-(2,6-difluorophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2,7-di(pyrimidin-2-yl)carbazole
CID 156315660
9-[4-(4-Pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)-2,5-bis(trifluoromethyl)phenyl]pyrido[3,4-b]indole;5-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)phenyl]pyrido[4,3-b]indole;9-[4-(4-pyren-1-yl-6-pyridin-2-yl-2-pyridinyl)phenyl]pyrido[2,3-b]indole
CID 157082344
CID 157083796
CID 157083796
9-[4-[4-[[4-(4-Carbazol-9-ylphenyl)-3-methylphenyl]methyl]-2-methylphenyl]phenyl]carbazole;9-[4-[4-[(4-carbazol-9-ylphenyl)methyl]phenyl]phenyl]carbazole;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(2-phenylpyridine);5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;9-[4-(4-pyrido[2,3-b]indol-9-ylphenyl)phenyl]pyrido[2,3-b]indole;5-[4-[2-[4-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrido[3,2-b]indole;rhodium(2+);8-[4-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157088916

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline (CID 159635810) is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.FC(F)(F)c1ccc(-c2cc3nc(-c4[c-]cccc4)ncc3c3ccccc23)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc(-c2ccccc2)c2ccc3ccccc3c2n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1.[c-]1ccccc1-c1ncc2c(cc(-c3ccccc3)c3ccccc32)n1.
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline?
The InChIKey is VHMRBUHRMDILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3N2.3C24H15N2.2C17H14N.2C5H8O2.4Ir/c26-25(27,28)18-12-10-16(11-13-18)21-14-23-22(20-9-5-4-8-19(20)21)15-29-24(30-23)17-6-2-1-3-7-17;1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)23(21)26-24(25-22)19-12-5-2-6-13-19;2*1-3-9-17(10-4-1)21-15-23-22(20-14-8-7-13-19(20)21)16-25-24(26-23)18-11-5-2-6-12-18;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;2*1-4(6)3-5(2)7;;;;/h1-6,8-15H;1-12,14-16H;2*1-11,13-16H;3-8,10-11H,1-2H3;3-10H,1-2H3;2*3,6H,1-2H3;;;;/q6*-1;;;;;;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline?
1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline has a molecular weight of 2827.30 g/mol, XLogP of 35.39, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(6-phenyl-3-phenylbenzo[f]quinazoline);4-phenyl-2-phenylbenzo[h]quinazoline;3-phenyl-6-[4-(trifluoromethyl)phenyl]benzo[f]quinazoline is sourced from PubChem (CID 159635810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).