N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline

C44H46N2 — CID 145312935

IUPACN-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline
SMILESC=Cc1ccc(CC(C)(C)c2ccccc2N/C=C/C=C/C=C/C=C2/N(C)c3ccccc3C2(C)Cc2ccc(C=C)cc2)cc1
InChIInChI=1S/C44H46N2/c1-7-34-23-27-36(28-24-34)32-43(3,4)38-18-13-15-20-40(38)45-31-17-11-9-10-12-22-42-44(5,33-37-29-25-35(8-2)26-30-37)39-19-14-16-21-41(39)46(42)6/h7-31,45H,1-2,32-33H2,3-6H3/b11-9+,12-10+,31-17+,42-22+
InChIKeyRIZOKYCEMBGWBQ-DIEZNQDUSA-N
MW602.87 g/mol
LogP11.07
Rot. Bonds12

About N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline

N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline (PubChem CID 145312935) has the molecular formula C44H46N2 and a molecular weight of 602.87 g/mol. Its IUPAC name is N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline.

Molecular Properties

Compound NameN-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline
PubChem CID145312935
Molecular FormulaC44H46N2
Molecular Weight602.87 g/mol
Exact Mass602.37
IUPAC NameN-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline
SMILESC=Cc1ccc(CC(C)(C)c2ccccc2N/C=C/C=C/C=C/C=C2/N(C)c3ccccc3C2(C)Cc2ccc(C=C)cc2)cc1
InChIInChI=1S/C44H46N2/c1-7-34-23-27-36(28-24-34)32-43(3,4)38-18-13-15-20-40(38)45-31-17-11-9-10-12-22-42-44(5,33-37-29-25-35(8-2)26-30-37)39-19-14-16-21-41(39)46(42)6/h7-31,45H,1-2,32-33H2,3-6H3/b11-9+,12-10+,31-17+,42-22+
InChIKeyRIZOKYCEMBGWBQ-DIEZNQDUSA-N
XLogP11.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline with MolForge

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Related Compounds

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CID 76785085
2-[3-[3-[[4-[[1,3-dimethyl-2-[3-(1-methylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
CID 76584392
dimethyl-[6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienylidene]azanium
CID 2770749
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CID 59307304
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CID 76584386
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2-[(3-benzyl-1,3-dimethylindol-2-ylidene)methyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
CID 59319648
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CID 59207642
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CID 158056909
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CID 2330522

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline?
The IUPAC name of N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline (CID 145312935) is N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline.
What is the SMILES notation for N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline?
The canonical SMILES for N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline is C=Cc1ccc(CC(C)(C)c2ccccc2N/C=C/C=C/C=C/C=C2/N(C)c3ccccc3C2(C)Cc2ccc(C=C)cc2)cc1.
What is the InChIKey of N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline?
The InChIKey is RIZOKYCEMBGWBQ-DIEZNQDUSA-N. The full InChI is InChI=1S/C44H46N2/c1-7-34-23-27-36(28-24-34)32-43(3,4)38-18-13-15-20-40(38)45-31-17-11-9-10-12-22-42-44(5,33-37-29-25-35(8-2)26-30-37)39-19-14-16-21-41(39)46(42)6/h7-31,45H,1-2,32-33H2,3-6H3/b11-9+,12-10+,31-17+,42-22+.
What are the key properties of N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline?
N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline has a molecular weight of 602.87 g/mol, XLogP of 11.07, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,5E,7E)-7-[3-[(4-ethenylphenyl)methyl]-1,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-2-[1-(4-ethenylphenyl)-2-methylpropan-2-yl]aniline is sourced from PubChem (CID 145312935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).