2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole]

C78H63N7O2 — CID 157153478

IUPAC2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole]
SMILESC.COc1cc(C2=NC(c3ccccc3)=C(c3ccccc3)C2)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1C.COc1cc2c(cc1C)-c1nc(-c3ccccc3)c(-c3ccccc3)n1C21N=C(c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C39H31N3O.C38H28N4O.CH4/c1-26-23-33(39-41-37(29-19-11-5-12-20-29)38(42-39)30-21-13-6-14-22-30)32(25-35(26)43-2)34-24-31(27-15-7-3-8-16-27)36(40-34)28-17-9-4-10-18-28;1-25-23-30-31(24-32(25)43-2)38(40-33(26-15-7-3-8-16-26)34(41-38)27-17-9-4-10-18-27)42-36(29-21-13-6-14-22-29)35(39-37(30)42)28-19-11-5-12-20-28;/h3-23,25H,24H2,1-2H3,(H,41,42);3-24H,1-2H3;1H4
InChIKeyALNNLRLIDSTNAD-UHFFFAOYSA-N
MW1130.41 g/mol
LogP18.29
Rot. Bonds12

About 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole]

2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole] (PubChem CID 157153478) has the molecular formula C78H63N7O2 and a molecular weight of 1130.41 g/mol. Its IUPAC name is 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole].

Molecular Properties

Compound Name2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole]
PubChem CID157153478
Molecular FormulaC78H63N7O2
Molecular Weight1130.41 g/mol
Exact Mass1129.50
IUPAC Name2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole]
SMILESC.COc1cc(C2=NC(c3ccccc3)=C(c3ccccc3)C2)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1C.COc1cc2c(cc1C)-c1nc(-c3ccccc3)c(-c3ccccc3)n1C21N=C(c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C39H31N3O.C38H28N4O.CH4/c1-26-23-33(39-41-37(29-19-11-5-12-20-29)38(42-39)30-21-13-6-14-22-30)32(25-35(26)43-2)34-24-31(27-15-7-3-8-16-27)36(40-34)28-17-9-4-10-18-28;1-25-23-30-31(24-32(25)43-2)38(40-33(26-15-7-3-8-16-26)34(41-38)27-17-9-4-10-18-27)42-36(29-21-13-6-14-22-29)35(39-37(30)42)28-19-11-5-12-20-28;/h3-23,25H,24H2,1-2H3,(H,41,42);3-24H,1-2H3;1H4
InChIKeyALNNLRLIDSTNAD-UHFFFAOYSA-N
XLogP18.29
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.41
LogP ≤ 518.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole] with MolForge

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Related Compounds

2-(4-methoxyphenyl)-5-{4-[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl}-4-phenyl-1H-imidazole
CID 135416607
US10865384, Example 4j
CID 118303601
4,5-diphenyl-2-[4-[[2,4,5-tris[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1H-imidazole
CID 178301285
2-[4-[[2,3,4,5,6-pentakis[[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-4,5-diphenyl-1H-imidazole
CID 178316011
2'-[4,5-Bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]
CID 101581128
4',5'-Bis(3,4-dimethoxyphenyl)-6,7-diphenylspiro[5,8-diazapentacyclo[10.8.2.03,18.04,8.010,15]docosa-1,3(18),4,6,10(15),11,13,19-octaene-9,2'-imidazole]
CID 102524901
2-[1-[2-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]naphthalen-1-yl]naphthalen-2-yl]-4,5-bis(4-methoxyphenyl)-1H-imidazole
CID 134947596
4,5-bis(3-methoxylphenyl)-2-(naphthalen-2-yl)-1H-imidazole
CID 138455447
2-(4-methoxy-2,3-dimethylphenyl)-1H-benzo[d]imidazole, Water
CID 139048910
(16S)-2'-[4,5-bis(4-methoxyphenyl)imidazol-2-ylidene]-13,14-bis(4-methoxyphenyl)spiro[12,15-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,11,13-heptaene-16,1'-naphthalene]
CID 139121870
(Zn(PhOMeL)2).2CH3CN
CID 139152327
CID 139192553
CID 139192553

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole]?
The IUPAC name of 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole] (CID 157153478) is 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole].
What is the SMILES notation for 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole]?
The canonical SMILES for 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole] is C.COc1cc(C2=NC(c3ccccc3)=C(c3ccccc3)C2)c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1C.COc1cc2c(cc1C)-c1nc(-c3ccccc3)c(-c3ccccc3)n1C21N=C(c2ccccc2)C(c2ccccc2)=N1.
What is the InChIKey of 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole]?
The InChIKey is ALNNLRLIDSTNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N3O.C38H28N4O.CH4/c1-26-23-33(39-41-37(29-19-11-5-12-20-29)38(42-39)30-21-13-6-14-22-30)32(25-35(26)43-2)34-24-31(27-15-7-3-8-16-27)36(40-34)28-17-9-4-10-18-28;1-25-23-30-31(24-32(25)43-2)38(40-33(26-15-7-3-8-16-26)34(41-38)27-17-9-4-10-18-27)42-36(29-21-13-6-14-22-29)35(39-37(30)42)28-19-11-5-12-20-28;/h3-23,25H,24H2,1-2H3,(H,41,42);3-24H,1-2H3;1H4.
What are the key properties of 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole]?
2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole] has a molecular weight of 1130.41 g/mol, XLogP of 18.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-diphenyl-3H-pyrrol-2-yl)-4-methoxy-5-methylphenyl]-4,5-diphenyl-1H-imidazole;methane;7-methoxy-8-methyl-2,3,4',5'-tetraphenylspiro[imidazo[2,1-a]isoindole-5,2'-imidazole] is sourced from PubChem (CID 157153478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).