aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine

C54H62N2 — CID 143600990

IUPACaniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine
SMILESC/C=C/Nc1cccc2c1CCC=C2.C=C(/C=C\C=C/C)/C=C\C=C/c1ccc(C(=C)/C=C\C(=C)c2ccc(/C=C\CC)cc2)cc1.CC.Nc1ccccc1
InChIInChI=1S/C33H34.C13H15N.C6H7N.C2H6/c1-6-8-10-13-27(3)14-11-12-16-31-21-25-33(26-22-31)29(5)18-17-28(4)32-23-19-30(20-24-32)15-9-7-2;1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13;7-6-4-2-1-3-5-6;1-2/h6,8-26H,3-5,7H2,1-2H3;2-3,5-7,9-10,14H,4,8H2,1H3;1-5H,7H2;1-2H3/b8-6-,13-10-,14-11-,15-9-,16-12-,18-17-;10-2+;;
InChIKeyUCRUFXUEAGWFQV-LTMHHXDTSA-N
MW739.10 g/mol
LogP15.54
Rot. Bonds13

About aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine

aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine (PubChem CID 143600990) has the molecular formula C54H62N2 and a molecular weight of 739.10 g/mol. Its IUPAC name is aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine.

Molecular Properties

Compound Nameaniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine
PubChem CID143600990
Molecular FormulaC54H62N2
Molecular Weight739.10 g/mol
Exact Mass738.49
IUPAC Nameaniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine
SMILESC/C=C/Nc1cccc2c1CCC=C2.C=C(/C=C\C=C/C)/C=C\C=C/c1ccc(C(=C)/C=C\C(=C)c2ccc(/C=C\CC)cc2)cc1.CC.Nc1ccccc1
InChIInChI=1S/C33H34.C13H15N.C6H7N.C2H6/c1-6-8-10-13-27(3)14-11-12-16-31-21-25-33(26-22-31)29(5)18-17-28(4)32-23-19-30(20-24-32)15-9-7-2;1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13;7-6-4-2-1-3-5-6;1-2/h6,8-26H,3-5,7H2,1-2H3;2-3,5-7,9-10,14H,4,8H2,1H3;1-5H,7H2;1-2H3/b8-6-,13-10-,14-11-,15-9-,16-12-,18-17-;10-2+;;
InChIKeyUCRUFXUEAGWFQV-LTMHHXDTSA-N
XLogP15.54
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.10
LogP ≤ 515.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethenyl-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene
CID 143222208
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
methanol;(9Z)-6-methylidenespiro[7,8-dihydrobenzo[8]annulene-5,11'-benzo[b]fluorene]-2'-amine;[(2E,4E,6Z,8E)-1-phenyldeca-2,4,6,8-tetraen-5-yl]benzene
CID 142293526
N-[4-[4-(N-[2-methyl-3-[(Z)-prop-1-enyl]phenyl]anilino)phenyl]phenyl]-N-phenyl-7,8-dihydronaphthalen-1-amine
CID 155395667
4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene
CID 146269845
benzene;but-1-enylbenzene
CID 157481332
ethane;(3Z,5Z)-2-methylhepta-1,3,5-triene;toluene
CID 142426246
N-[(1Z,3Z)-hexa-1,3,5-trienyl]-3H-inden-4-amine
CID 135248198
ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline
CID 145381499
N-[(1E,3E)-4-(7,8-dihydroisoquinolin-1-yl)hexa-1,3-dienyl]aniline
CID 163616793
1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-phenylbenzene
CID 175734121
[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;N-methyl-4-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 143067180

Frequently Asked Questions

What is the IUPAC name of aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine?
The IUPAC name of aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine (CID 143600990) is aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine.
What is the SMILES notation for aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine?
The canonical SMILES for aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine is C/C=C/Nc1cccc2c1CCC=C2.C=C(/C=C\C=C/C)/C=C\C=C/c1ccc(C(=C)/C=C\C(=C)c2ccc(/C=C\CC)cc2)cc1.CC.Nc1ccccc1.
What is the InChIKey of aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine?
The InChIKey is UCRUFXUEAGWFQV-LTMHHXDTSA-N. The full InChI is InChI=1S/C33H34.C13H15N.C6H7N.C2H6/c1-6-8-10-13-27(3)14-11-12-16-31-21-25-33(26-22-31)29(5)18-17-28(4)32-23-19-30(20-24-32)15-9-7-2;1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13;7-6-4-2-1-3-5-6;1-2/h6,8-26H,3-5,7H2,1-2H3;2-3,5-7,9-10,14H,4,8H2,1H3;1-5H,7H2;1-2H3/b8-6-,13-10-,14-11-,15-9-,16-12-,18-17-;10-2+;;.
What are the key properties of aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine?
aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine has a molecular weight of 739.10 g/mol, XLogP of 15.54, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-[(Z)-but-1-enyl]-4-[(3Z)-5-[4-[(1Z,3Z,6Z,8Z)-5-methylidenedeca-1,3,6,8-tetraenyl]phenyl]hexa-1,3,5-trien-2-yl]benzene;ethane;N-[(E)-prop-1-enyl]-7,8-dihydronaphthalen-1-amine is sourced from PubChem (CID 143600990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).