(1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene

C58H72N2 — CID 144614486

IUPAC(1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene
SMILESC=C/C(CC)=C(/C)C(=C)c1ccccc1CCCC.C=Cc1c(C)cc2c(c1C=C)-c1ccc(N(/C(C)=C/C=C\N)C(/C=C\C)=C/CC)cc1C2(C)C.Cc1ccccc1
InChIInChI=1S/C32H38N2.C19H26.C7H8/c1-9-14-24(15-10-2)34(23(6)16-13-19-33)25-17-18-28-29(21-25)32(7,8)30-20-22(5)26(11-3)27(12-4)31(28)30;1-6-9-12-18-13-10-11-14-19(18)16(5)15(4)17(7-2)8-3;1-7-5-3-2-4-6-7/h9,11-21H,3-4,10,33H2,1-2,5-8H3;7,10-11,13-14H,2,5-6,8-9,12H2,1,3-4H3;2-6H,1H3/b14-9-,19-13-,23-16+,24-15+;17-15+;
InChIKeyYABWPYBJOGESII-FWENPPJDSA-N
MW797.23 g/mol
LogP16.59
Rot. Bonds15

About (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene

(1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene (PubChem CID 144614486) has the molecular formula C58H72N2 and a molecular weight of 797.23 g/mol. Its IUPAC name is (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene.

Molecular Properties

Compound Name(1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene
PubChem CID144614486
Molecular FormulaC58H72N2
Molecular Weight797.23 g/mol
Exact Mass796.57
IUPAC Name(1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene
SMILESC=C/C(CC)=C(/C)C(=C)c1ccccc1CCCC.C=Cc1c(C)cc2c(c1C=C)-c1ccc(N(/C(C)=C/C=C\N)C(/C=C\C)=C/CC)cc1C2(C)C.Cc1ccccc1
InChIInChI=1S/C32H38N2.C19H26.C7H8/c1-9-14-24(15-10-2)34(23(6)16-13-19-33)25-17-18-28-29(21-25)32(7,8)30-20-22(5)26(11-3)27(12-4)31(28)30;1-6-9-12-18-13-10-11-14-19(18)16(5)15(4)17(7-2)8-3;1-7-5-3-2-4-6-7/h9,11-21H,3-4,10,33H2,1-2,5-8H3;7,10-11,13-14H,2,5-6,8-9,12H2,1,3-4H3;2-6H,1H3/b14-9-,19-13-,23-16+,24-15+;17-15+;
InChIKeyYABWPYBJOGESII-FWENPPJDSA-N
XLogP16.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.23
LogP ≤ 516.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene with MolForge

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Related Compounds

3,4-bis(ethenyl)-7-N-[(2Z,4E)-hepta-2,4-dien-4-yl]-9,9-dimethyl-2-N-[(1E)-1-(2-methylidene-1-benzofuran-3-ylidene)prop-2-enyl]-7-N-(3-methylphenyl)-2-N-phenylfluorene-2,7-diamine
CID 144613666
7-[(2Z,3E,5E)-3-cyclopropyl-4-ethyl-2-ethylidene-6-methyl-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]-3,4-bis(ethenyl)-2,9,9-trimethylfluorene;ethane;1-methyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene;toluene
CID 144613528
3,4-bis(ethenyl)-2,7,9,9-tetramethylfluorene;2,5-dimethyl-3-[(Z)-pent-2-en-2-yl]-4-[(Z)-prop-1-enyl]furan;ethane;1-methyl-2-[(Z)-3-methylpent-2-en-2-yl]benzene;toluene
CID 144613065
3,4-bis(ethenyl)-2,7,9,9-tetramethylfluorene;1-tert-butyl-4-methylbenzene;(3E,5E,7Z)-5,7-dimethyl-4-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene;ethane;2-fluoro-1-methyl-3-phenylbenzene;(3Z)-3-methylhexa-1,3,5-triene
CID 144613867
7,7,9-trimethyl-N-[3-methyl-4-[(2Z,4Z)-6-methylhepta-2,4,6-trienyl]phenyl]-N-phenylbenzo[c]fluoren-5-amine
CID 144613777
N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-[4-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]-[(3E)-hexa-1,3-dien-3-yl]amino]phenyl]phenyl]-N-[(2E)-penta-2,4-dien-2-yl]aniline
CID 144687213
3,4-bis(ethenyl)-7-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-2,9,9-trimethylfluorene
CID 144614661
7-[2-[4-(N-hepta-1,3,5-trien-4-ylanilino)phenyl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 123499199
2,3-bis(ethenyl)-5-methyl-1-benzofuran;1-ethyl-2-(2-methylphenyl)benzene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144613327
8-N,30-N-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5,19,19,33,33-hexamethyl-30-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-8-N-phenylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene-8,30-diamine
CID 142382487
7-[2-[9,9-dimethyl-7-(3-methyl-N-naphthalen-2-ylanilino)fluoren-2-yl]-3-ethyl-3-methylpent-1-enyl]-9,9-dimethyl-N-penta-1,3-dien-2-yl-N-penta-2,4-dien-2-ylfluoren-2-amine
CID 91594091
diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate
CID 167199807

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene?
The IUPAC name of (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene (CID 144614486) is (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene.
What is the SMILES notation for (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene?
The canonical SMILES for (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene is C=C/C(CC)=C(/C)C(=C)c1ccccc1CCCC.C=Cc1c(C)cc2c(c1C=C)-c1ccc(N(/C(C)=C/C=C\N)C(/C=C\C)=C/CC)cc1C2(C)C.Cc1ccccc1.
What is the InChIKey of (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene?
The InChIKey is YABWPYBJOGESII-FWENPPJDSA-N. The full InChI is InChI=1S/C32H38N2.C19H26.C7H8/c1-9-14-24(15-10-2)34(23(6)16-13-19-33)25-17-18-28-29(21-25)32(7,8)30-20-22(5)26(11-3)27(12-4)31(28)30;1-6-9-12-18-13-10-11-14-19(18)16(5)15(4)17(7-2)8-3;1-7-5-3-2-4-6-7/h9,11-21H,3-4,10,33H2,1-2,5-8H3;7,10-11,13-14H,2,5-6,8-9,12H2,1,3-4H3;2-6H,1H3/b14-9-,19-13-,23-16+,24-15+;17-15+;.
What are the key properties of (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene?
(1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene has a molecular weight of 797.23 g/mol, XLogP of 16.59, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-N-[5,6-bis(ethenyl)-7,9,9-trimethylfluoren-2-yl]-4-N-[(2Z,4E)-hepta-2,4-dien-4-yl]penta-1,3-diene-1,4-diamine;1-butyl-2-[(3Z)-4-ethyl-3-methylhexa-1,3,5-trien-2-yl]benzene;toluene is sourced from PubChem (CID 144614486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).