(Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene

C62H48N2 — CID 145452834

IUPAC(Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene
SMILESCc1ccccc1.[H]/N=C(\C=C(/N=C)c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c23)c1
InChIInChI=1S/C55H40N2.C7H8/c1-55(2)50-22-10-9-19-45(50)46-29-28-40(33-51(46)55)42-20-12-21-47-43-17-7-8-18-44(43)49-32-39(27-30-48(49)54(42)47)38-15-11-16-41(31-38)52(56)34-53(57-3)37-25-23-36(24-26-37)35-13-5-4-6-14-35;1-7-5-3-2-4-6-7/h4-34,56H,3H2,1-2H3;2-6H,1H3/b53-34-,56-52+;
InChIKeyXBNVUINPEFPVMS-PSJZLEGTSA-N
MW821.08 g/mol
LogP16.56
Rot. Bonds7

About (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene

(Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene (PubChem CID 145452834) has the molecular formula C62H48N2 and a molecular weight of 821.08 g/mol. Its IUPAC name is (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene.

Molecular Properties

Compound Name(Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene
PubChem CID145452834
Molecular FormulaC62H48N2
Molecular Weight821.08 g/mol
Exact Mass820.38
IUPAC Name(Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene
SMILESCc1ccccc1.[H]/N=C(\C=C(/N=C)c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c23)c1
InChIInChI=1S/C55H40N2.C7H8/c1-55(2)50-22-10-9-19-45(50)46-29-28-40(33-51(46)55)42-20-12-21-47-43-17-7-8-18-44(43)49-32-39(27-30-48(49)54(42)47)38-15-11-16-41(31-38)52(56)34-53(57-3)37-25-23-36(24-26-37)35-13-5-4-6-14-35;1-7-5-3-2-4-6-7/h4-34,56H,3H2,1-2H3;2-6H,1H3/b53-34-,56-52+;
InChIKeyXBNVUINPEFPVMS-PSJZLEGTSA-N
XLogP16.56
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.08
LogP ≤ 516.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
2-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-4,6-diphenylpyridine
CID 138599907
N'-[(Z)-3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-1-phenylprop-1-enyl]benzenecarboximidamide
CID 145452719
4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine
CID 138600013
(Z)-1,3-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-methyl-N'-methylideneprop-2-ene-1,3-diimine
CID 134350516
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138600050
16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 123876471
(Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine
CID 145452578
(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol
CID 145447712
[4-[2-[3-(9,9-dimethylfluoren-2-yl)phenyl]carbazol-9-yl]phenyl]-phenylmethanimine;(methylideneamino)methanamine;toluene
CID 145340789
4-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 138599973

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene?
The IUPAC name of (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene (CID 145452834) is (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene.
What is the SMILES notation for (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene?
The canonical SMILES for (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene is Cc1ccccc1.[H]/N=C(\C=C(/N=C)c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc3c(c2)c2ccccc2c2cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c23)c1.
What is the InChIKey of (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene?
The InChIKey is XBNVUINPEFPVMS-PSJZLEGTSA-N. The full InChI is InChI=1S/C55H40N2.C7H8/c1-55(2)50-22-10-9-19-45(50)46-29-28-40(33-51(46)55)42-20-12-21-47-43-17-7-8-18-44(43)49-32-39(27-30-48(49)54(42)47)38-15-11-16-41(31-38)52(56)34-53(57-3)37-25-23-36(24-26-37)35-13-5-4-6-14-35;1-7-5-3-2-4-6-7/h4-34,56H,3H2,1-2H3;2-6H,1H3/b53-34-,56-52+;.
What are the key properties of (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene?
(Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene has a molecular weight of 821.08 g/mol, XLogP of 16.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]phenyl]-N'-methylidene-3-(4-phenylphenyl)prop-2-ene-1,3-diimine;toluene is sourced from PubChem (CID 145452834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).