4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol

C116H135Ir4N9O6-4 — CID 158855399

IUPAC4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1cc(-c2[c-]cccc2)ncn1.CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(C)c(-c2cc(-c3[c-]cc4ccccc4c3)ncn2)c1.Cc1ccc(C)c(-c2cc(-c3[c-]cc4ccccc4c3)ncn2)c1.Cc1ccc(C)c(/C(N)=C/CC/C=C2/C=CC=CC2)c1.Cc1ccccc1-c1ncnc(-c2[c-]cccc2)c1C.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C22H17N2.C19H23N.C18H15N2.C14H15N2.C11H24O2.2C5H12O2.4Ir/c2*1-15-7-8-16(2)20(11-15)22-13-21(23-14-24-22)19-10-9-17-5-3-4-6-18(17)12-19;1-15-12-13-16(2)18(14-15)19(20)11-7-6-10-17-8-4-3-5-9-17;1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;1-14(2,3)13-9-12(15-10-16-13)11-7-5-4-6-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;/h2*3-9,11-14H,1-2H3;3-5,8,10-14H,6-7,9,20H2,1-2H3;3-9,11-12H,1-2H3;4-7,9-10H,1-3H3;8-9,12-13H,7H2,1-6H3;2*4-7H,3H2,1-2H3;;;;/q2*-1;;2*-1;;;;;;;/b;;17-10-,19-11-;;;;;;;;;
InChIKeyOKIXYMKCTVFABD-YTKRCDRFSA-N
MW2520.28 g/mol
LogP25.51
Rot. Bonds17

About 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol

4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 158855399) has the molecular formula C116H135Ir4N9O6-4 and a molecular weight of 2520.28 g/mol. Its IUPAC name is 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID158855399
Molecular FormulaC116H135Ir4N9O6-4
Molecular Weight2520.28 g/mol
Exact Mass2521.91
IUPAC Name4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1cc(-c2[c-]cccc2)ncn1.CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(C)c(-c2cc(-c3[c-]cc4ccccc4c3)ncn2)c1.Cc1ccc(C)c(-c2cc(-c3[c-]cc4ccccc4c3)ncn2)c1.Cc1ccc(C)c(/C(N)=C/CC/C=C2/C=CC=CC2)c1.Cc1ccccc1-c1ncnc(-c2[c-]cccc2)c1C.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C22H17N2.C19H23N.C18H15N2.C14H15N2.C11H24O2.2C5H12O2.4Ir/c2*1-15-7-8-16(2)20(11-15)22-13-21(23-14-24-22)19-10-9-17-5-3-4-6-18(17)12-19;1-15-12-13-16(2)18(14-15)19(20)11-7-6-10-17-8-4-3-5-9-17;1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;1-14(2,3)13-9-12(15-10-16-13)11-7-5-4-6-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;/h2*3-9,11-14H,1-2H3;3-5,8,10-14H,6-7,9,20H2,1-2H3;3-9,11-12H,1-2H3;4-7,9-10H,1-3H3;8-9,12-13H,7H2,1-6H3;2*4-7H,3H2,1-2H3;;;;/q2*-1;;2*-1;;;;;;;/b;;17-10-,19-11-;;;;;;;;;
InChIKeyOKIXYMKCTVFABD-YTKRCDRFSA-N
XLogP25.51
TPSA250.52 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002520.28
LogP ≤ 525.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol with MolForge

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Related Compounds

4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine
CID 157405165
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
CID 140590079
5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)
CID 158484730
2,8-dimethylnonane-4,6-diol;5-(2,6-dimethylphenyl)-3-phenyl-2-phenylpyrazine;bis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-5-phenylpyrazine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol
CID 162159541
5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
CID 59844775
2-(2-bicyclo[2.2.1]heptanyl)-4-phenyl-1,3,5-triazine;4-tert-butyl-6-phenylpyrimidine;tetrakis(iridium);2-methyl-4-(3-phenylbenzene-6-id-1-yl)-1,3,5-triazine;pentane-2,4-diol;4-phenyl-2-phenyl-1,3,5-triazine
CID 158121298
3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol
CID 58461077
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
4-tert-butyl-6-phenylpyrimidine;4,7-diphenyl-1,10-phenanthroline;N,4-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N,4-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline;iridium;pentane-2,4-diol
CID 158371042
2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 158838229
tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;2-methyl-3,5-diphenyl-6-phenylpyrazine;3-naphthalen-1-yl-5-phenyl-2-phenylpyrazine;tetrakis(pentane-2,4-diol);5-phenyl-2-phenyl-3-(4-phenylphenyl)pyrazine
CID 157322480
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol (CID 158855399) is 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1cc(-c2[c-]cccc2)ncn1.CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(C)c(-c2cc(-c3[c-]cc4ccccc4c3)ncn2)c1.Cc1ccc(C)c(-c2cc(-c3[c-]cc4ccccc4c3)ncn2)c1.Cc1ccc(C)c(/C(N)=C/CC/C=C2/C=CC=CC2)c1.Cc1ccccc1-c1ncnc(-c2[c-]cccc2)c1C.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is OKIXYMKCTVFABD-YTKRCDRFSA-N. The full InChI is InChI=1S/2C22H17N2.C19H23N.C18H15N2.C14H15N2.C11H24O2.2C5H12O2.4Ir/c2*1-15-7-8-16(2)20(11-15)22-13-21(23-14-24-22)19-10-9-17-5-3-4-6-18(17)12-19;1-15-12-13-16(2)18(14-15)19(20)11-7-6-10-17-8-4-3-5-9-17;1-13-8-6-7-11-16(13)18-14(2)17(19-12-20-18)15-9-4-3-5-10-15;1-14(2,3)13-9-12(15-10-16-13)11-7-5-4-6-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;/h2*3-9,11-14H,1-2H3;3-5,8,10-14H,6-7,9,20H2,1-2H3;3-9,11-12H,1-2H3;4-7,9-10H,1-3H3;8-9,12-13H,7H2,1-6H3;2*4-7H,3H2,1-2H3;;;;/q2*-1;;2*-1;;;;;;;/b;;17-10-,19-11-;;;;;;;;;.
What are the key properties of 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol?
4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 2520.28 g/mol, XLogP of 25.51, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-phenylpyrimidine;(Z,5E)-5-cyclohexa-2,4-dien-1-ylidene-1-(2,5-dimethylphenyl)pent-1-en-1-amine;bis(4-(2,5-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine);tetrakis(iridium);5-methyl-4-(2-methylphenyl)-6-phenylpyrimidine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 158855399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).