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

C58H72N2 — CID 145264893

IUPACaniline;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
SMILESC=C(/C=C\C=C/C)C(=C)/C=C(/C=C\C)c1ccc(N)c(C(=C)/C=C/C(=C\C)c2cccc(C(/C=C(\C)C/C=C\C)=C/C)c2)c1.C=C/C=C\C=C/C.CC.Nc1ccccc1
InChIInChI=1S/C43H49N.C7H10.C6H7N.C2H6/c1-10-15-17-21-33(7)35(9)29-38(19-12-3)41-26-27-43(44)42(31-41)34(8)24-25-36(13-4)39-22-18-23-40(30-39)37(14-5)28-32(6)20-16-11-2;1-3-5-7-6-4-2;7-6-4-2-1-3-5-6;1-2/h10-19,21-31H,7-9,20,44H2,1-6H3;3-7H,1H2,2H3;1-5H,7H2;1-2H3/b15-10-,16-11-,19-12-,21-17-,25-24-,32-28+,36-13-,37-14+,38-29+;6-4-,7-5-;;
InChIKeyLSQNQCYOYSELOV-YBNDYQFNSA-N
MW797.23 g/mol
LogP17.06
Rot. Bonds16

About 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

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 (PubChem CID 145264893) has the molecular formula C58H72N2 and a molecular weight of 797.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameaniline;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
PubChem CID145264893
Molecular FormulaC58H72N2
Molecular Weight797.23 g/mol
Exact Mass796.57
IUPAC Nameaniline;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
SMILESC=C(/C=C\C=C/C)C(=C)/C=C(/C=C\C)c1ccc(N)c(C(=C)/C=C/C(=C\C)c2cccc(C(/C=C(\C)C/C=C\C)=C/C)c2)c1.C=C/C=C\C=C/C.CC.Nc1ccccc1
InChIInChI=1S/C43H49N.C7H10.C6H7N.C2H6/c1-10-15-17-21-33(7)35(9)29-38(19-12-3)41-26-27-43(44)42(31-41)34(8)24-25-36(13-4)39-22-18-23-40(30-39)37(14-5)28-32(6)20-16-11-2;1-3-5-7-6-4-2;7-6-4-2-1-3-5-6;1-2/h10-19,21-31H,7-9,20,44H2,1-6H3;3-7H,1H2,2H3;1-5H,7H2;1-2H3/b15-10-,16-11-,19-12-,21-17-,25-24-,32-28+,36-13-,37-14+,38-29+;6-4-,7-5-;;
InChIKeyLSQNQCYOYSELOV-YBNDYQFNSA-N
XLogP17.06
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.23
LogP ≤ 517.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethane;[(3E,5Z)-4-phenylhepta-1,3,5-trien-2-yl]benzene
CID 145063911
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]aniline
CID 142183430
fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline
CID 144557554
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
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
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene
CID 143785797
3-[(3E,5E,8Z,10Z)-6-methyl-7-methylidenedodeca-1,3,5,8,10-pentaen-4-yl]-9-phenylcarbazole
CID 144943286
1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
CID 145073246
ethane;4,4,5,5-tetramethyl-2-[3-[3-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 142425283
4-[(3Z,5E,7E,9E,11E)-8-(9,9-dimethylfluoren-3-yl)trideca-1,3,5,7,9,11-hexaen-6-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;ethane
CID 145384272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C=C/C)C(=C)/C=C(/C=C\C)c1ccc(N)c(C(=C)/C=C/C(=C\C)c2cccc(C(/C=C(\C)C/C=C\C)=C/C)c2)c1.C=C/C=C\C=C/C.CC.Nc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LSQNQCYOYSELOV-YBNDYQFNSA-N. The full InChI is InChI=1S/C43H49N.C7H10.C6H7N.C2H6/c1-10-15-17-21-33(7)35(9)29-38(19-12-3)41-26-27-43(44)42(31-41)34(8)24-25-36(13-4)39-22-18-23-40(30-39)37(14-5)28-32(6)20-16-11-2;1-3-5-7-6-4-2;7-6-4-2-1-3-5-6;1-2/h10-19,21-31H,7-9,20,44H2,1-6H3;3-7H,1H2,2H3;1-5H,7H2;1-2H3/b15-10-,16-11-,19-12-,21-17-,25-24-,32-28+,36-13-,37-14+,38-29+;6-4-,7-5-;;.
What are the key properties of 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?
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 has a molecular weight of 797.23 g/mol, XLogP of 17.06, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145264893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).