1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene

C44H38N4O — CID 145083143

IUPAC1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene
SMILESCc1ccccc1.[H]/N=C(\C=C(/N)c1ccc(C(/C=C\C)=C/CC)cc1)c1ccc2oc3ccc(-n4ccc5cc(C#N)ccc54)cc3c2c1
InChIInChI=1S/C37H30N4O.C7H8/c1-3-5-25(6-4-2)26-8-10-27(11-9-26)33(39)22-34(40)28-12-15-36-31(20-28)32-21-30(13-16-37(32)42-36)41-18-17-29-19-24(23-38)7-14-35(29)41;1-7-5-3-2-4-6-7/h3,5-22,40H,4,39H2,1-2H3;2-6H,1H3/b5-3-,25-6+,33-22-,40-34+;
InChIKeyVNVVRHRQQAOTOY-NRJIHYCSSA-N
MW638.82 g/mol
LogP11.13
Rot. Bonds7

About 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene

1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene (PubChem CID 145083143) has the molecular formula C44H38N4O and a molecular weight of 638.82 g/mol. Its IUPAC name is 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene.

Molecular Properties

Compound Name1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene
PubChem CID145083143
Molecular FormulaC44H38N4O
Molecular Weight638.82 g/mol
Exact Mass638.30
IUPAC Name1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene
SMILESCc1ccccc1.[H]/N=C(\C=C(/N)c1ccc(C(/C=C\C)=C/CC)cc1)c1ccc2oc3ccc(-n4ccc5cc(C#N)ccc54)cc3c2c1
InChIInChI=1S/C37H30N4O.C7H8/c1-3-5-25(6-4-2)26-8-10-27(11-9-26)33(39)22-34(40)28-12-15-36-31(20-28)32-21-30(13-16-37(32)42-36)41-18-17-29-19-24(23-38)7-14-35(29)41;1-7-5-3-2-4-6-7/h3,5-22,40H,4,39H2,1-2H3;2-6H,1H3/b5-3-,25-6+,33-22-,40-34+;
InChIKeyVNVVRHRQQAOTOY-NRJIHYCSSA-N
XLogP11.13
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[8-(5-cyanoindol-1-yl)dibenzofuran-2-yl]indole-5-carbonitrile
CID 121360326
1-(8-methyldibenzofuran-2-yl)indole;hydrobromide
CID 145083191
(Z)-3-imino-1-[4-(3-methylphenyl)phenyl]-3-phenylprop-1-en-1-amine;toluene
CID 145412712
(Z)-3-imino-1-[4-(3-methylphenyl)phenyl]-3-phenylprop-1-en-1-amine
CID 145412713
1-(2-methylphenyl)indole-5-carbonitrile
CID 174335464
4-[N-[4-[(1E,3Z)-1-aminopenta-1,3-dien-2-yl]phenyl]-4-(3,9-diphenylpyrrolo[3,2-b]carbazol-6-yl)anilino]benzenecarboximidamide
CID 144573862
9-[8-(3-cyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 118386470
9-(8-carbazol-9-yldibenzofuran-2-yl)carbazole-3,6-dicarbonitrile
CID 118396755
9-dibenzofuran-2-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole-3-carbonitrile
CID 118152672
N-[(E)-1-amino-2-[(Z)-prop-1-enyl]pent-2-enylidene]-4-phenylbenzenecarboximidamide;ethane;1-methyl-8-prop-2-enyldibenzofuran
CID 153369414
9-[8-[(3Z)-penta-1,3-dien-2-yl]dibenzofuran-2-yl]carbazole
CID 144541208
ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane
CID 145452765

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene?
The IUPAC name of 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene (CID 145083143) is 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene.
What is the SMILES notation for 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene?
The canonical SMILES for 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene is Cc1ccccc1.[H]/N=C(\C=C(/N)c1ccc(C(/C=C\C)=C/CC)cc1)c1ccc2oc3ccc(-n4ccc5cc(C#N)ccc54)cc3c2c1.
What is the InChIKey of 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene?
The InChIKey is VNVVRHRQQAOTOY-NRJIHYCSSA-N. The full InChI is InChI=1S/C37H30N4O.C7H8/c1-3-5-25(6-4-2)26-8-10-27(11-9-26)33(39)22-34(40)28-12-15-36-31(20-28)32-21-30(13-16-37(32)42-36)41-18-17-29-19-24(23-38)7-14-35(29)41;1-7-5-3-2-4-6-7/h3,5-22,40H,4,39H2,1-2H3;2-6H,1H3/b5-3-,25-6+,33-22-,40-34+;.
What are the key properties of 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene?
1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene has a molecular weight of 638.82 g/mol, XLogP of 11.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(Z)-3-amino-3-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]prop-2-enimidoyl]dibenzofuran-2-yl]indole-5-carbonitrile;toluene is sourced from PubChem (CID 145083143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).