aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene

C50H56N4 — CID 145190225

IUPACaniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene
SMILESC=C(/C=C\C=C/C)c1ccc2cc1N(/C=C(\C)Cc1cccc(-c3ccccc3)c1)c1ccccc1-2.CC.Cc1ccccc1.NN.Nc1ccccc1
InChIInChI=1S/C35H31N.C7H8.C6H7N.C2H6.H4N2/c1-4-5-7-13-27(3)32-21-20-31-24-35(32)36(34-19-11-10-18-33(31)34)25-26(2)22-28-14-12-17-30(23-28)29-15-8-6-9-16-29;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;2*1-2/h4-21,23-25H,3,22H2,1-2H3;2-6H,1H3;1-5H,7H2;1-2H3;1-2H2/b5-4-,13-7-,26-25+;;;;
InChIKeyDFHPRSQKTAZEMX-PMSCDHDPSA-N
MW713.03 g/mol
LogP12.87
Rot. Bonds7

About aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene

aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene (PubChem CID 145190225) has the molecular formula C50H56N4 and a molecular weight of 713.03 g/mol. Its IUPAC name is aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene.

Molecular Properties

Compound Nameaniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene
PubChem CID145190225
Molecular FormulaC50H56N4
Molecular Weight713.03 g/mol
Exact Mass712.45
IUPAC Nameaniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene
SMILESC=C(/C=C\C=C/C)c1ccc2cc1N(/C=C(\C)Cc1cccc(-c3ccccc3)c1)c1ccccc1-2.CC.Cc1ccccc1.NN.Nc1ccccc1
InChIInChI=1S/C35H31N.C7H8.C6H7N.C2H6.H4N2/c1-4-5-7-13-27(3)32-21-20-31-24-35(32)36(34-19-11-10-18-33(31)34)25-26(2)22-28-14-12-17-30(23-28)29-15-8-6-9-16-29;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;2*1-2/h4-21,23-25H,3,22H2,1-2H3;2-6H,1H3;1-5H,7H2;1-2H3;1-2H2/b5-4-,13-7-,26-25+;;;;
InChIKeyDFHPRSQKTAZEMX-PMSCDHDPSA-N
XLogP12.87
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.03
LogP ≤ 512.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene with MolForge

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Related Compounds

2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(3-methylphenyl)benzenethiol
CID 144645310
ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene
CID 142426246
2-[2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]-N-(3-phenylphenyl)-4-[9-(3-phenylphenyl)carbazol-3-yl]aniline
CID 121343578
(Z)-but-2-ene;1-methyl-3-(4-phenylphenyl)benzene;prop-1-ene
CID 145212075
ethene;methane;1-methyl-2-[2-methyl-5-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]-3-prop-1-en-2-ylbenzene;(2Z,4Z,6E)-octa-2,4,6-triene;prop-1-en-2-ylbenzene;toluene
CID 145007178
ethane;(1Z,3Z)-5-(3-methylphenyl)hexa-1,3,5-triene-1-thiol;2-phenylaniline
CID 145082992
1,1'-biphenyl;1,3-diphenylbenzene;1,4-diphenylbenzene;ethane;toluene
CID 165006736
(3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole
CID 142314955
aniline;4-[(2Z,4E,8Z,10Z)-6,7-dimethylidenedodeca-2,4,8,10-tetraen-4-yl]-2-[(3Z,5E)-5-[3-[(2E,4E,7Z)-5-methylnona-2,4,7-trien-3-yl]phenyl]hepta-1,3,5-trien-2-yl]aniline;ethane;(3Z,5Z)-hepta-1,3,5-triene
CID 145264893
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene
CID 142835142
2-(3-prop-2-enylphenyl)phenol
CID 174695353

Frequently Asked Questions

What is the IUPAC name of aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene?
The IUPAC name of aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene (CID 145190225) is aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene.
What is the SMILES notation for aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene?
The canonical SMILES for aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene is C=C(/C=C\C=C/C)c1ccc2cc1N(/C=C(\C)Cc1cccc(-c3ccccc3)c1)c1ccccc1-2.CC.Cc1ccccc1.NN.Nc1ccccc1.
What is the InChIKey of aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene?
The InChIKey is DFHPRSQKTAZEMX-PMSCDHDPSA-N. The full InChI is InChI=1S/C35H31N.C7H8.C6H7N.C2H6.H4N2/c1-4-5-7-13-27(3)32-21-20-31-24-35(32)36(34-19-11-10-18-33(31)34)25-26(2)22-28-14-12-17-30(23-28)29-15-8-6-9-16-29;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;2*1-2/h4-21,23-25H,3,22H2,1-2H3;2-6H,1H3;1-5H,7H2;1-2H3;1-2H2/b5-4-,13-7-,26-25+;;;;.
What are the key properties of aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene?
aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene has a molecular weight of 713.03 g/mol, XLogP of 12.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;ethane;10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-8-[(E)-2-methyl-3-(3-phenylphenyl)prop-1-enyl]-8-azatricyclo[7.3.1.02,7]trideca-1(13),2,4,6,9,11-hexaene;hydrazine;toluene is sourced from PubChem (CID 145190225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).