2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene

C34H36 — CID 153369703

IUPAC2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene
SMILESC=CC1=C(/C=C\C)c2cc(-c3cccc(C(=C)/C=C\C)c3)ccc2C1(C)C.Cc1ccccc1
InChIInChI=1S/C27H28.C7H8/c1-7-11-19(4)20-13-10-14-21(17-20)22-15-16-26-24(18-22)23(12-8-2)25(9-3)27(26,5)6;1-7-5-3-2-4-6-7/h7-18H,3-4H2,1-2,5-6H3;2-6H,1H3/b11-7-,12-8-;
InChIKeyAQKQDIIVLXBVEC-AFGGWQTNSA-N
MW444.66 g/mol
LogP9.74
Rot. Bonds5

About 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene

2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene (PubChem CID 153369703) has the molecular formula C34H36 and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene.

Molecular Properties

Compound Name2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene
PubChem CID153369703
Molecular FormulaC34H36
Molecular Weight444.66 g/mol
Exact Mass444.28
IUPAC Name2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene
SMILESC=CC1=C(/C=C\C)c2cc(-c3cccc(C(=C)/C=C\C)c3)ccc2C1(C)C.Cc1ccccc1
InChIInChI=1S/C27H28.C7H8/c1-7-11-19(4)20-13-10-14-21(17-20)22-15-16-26-24(18-22)23(12-8-2)25(9-3)27(26,5)6;1-7-5-3-2-4-6-7/h7-18H,3-4H2,1-2,5-6H3;2-6H,1H3/b11-7-,12-8-;
InChIKeyAQKQDIIVLXBVEC-AFGGWQTNSA-N
XLogP9.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-2-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369031
4-[3-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]phenyl]-2,6-diphenylpyrimidine
CID 134274559
2-[3-[3-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]phenyl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 145110857
23-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-5-yl]-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 137380846
9,9-dimethyl-1-[2-(3-methyl-5-phenylphenyl)-4-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153368874
9-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-7,7-diphenylbenzo[c]fluorene
CID 144924595
3-(3-buta-1,3-dien-2-ylphenyl)-9,9'-spirobi[fluorene]
CID 153369042
9,9-dimethyl-4-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]fluorene
CID 153369615
ethane;2-ethenyl-3,3-dimethyl-N-[4-(3-methyl-1H-indol-5-yl)phenyl]-N-(4-phenylphenyl)-1-[(Z)-prop-1-enyl]inden-5-amine
CID 145426280
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
N'-[1-[2-ethenyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]ethenyl]-N-(3-methylpentan-2-ylidene)benzenecarboximidamide
CID 167210755
N-[4-(9H-carbazol-3-yl)phenyl]-2-ethenyl-3,3-dimethyl-N-(4-phenylphenyl)-1-[(Z)-prop-1-enyl]inden-5-amine
CID 145426312

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene?
The IUPAC name of 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene (CID 153369703) is 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene.
What is the SMILES notation for 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene?
The canonical SMILES for 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene is C=CC1=C(/C=C\C)c2cc(-c3cccc(C(=C)/C=C\C)c3)ccc2C1(C)C.Cc1ccccc1.
What is the InChIKey of 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene?
The InChIKey is AQKQDIIVLXBVEC-AFGGWQTNSA-N. The full InChI is InChI=1S/C27H28.C7H8/c1-7-11-19(4)20-13-10-14-21(17-20)22-15-16-26-24(18-22)23(12-8-2)25(9-3)27(26,5)6;1-7-5-3-2-4-6-7/h7-18H,3-4H2,1-2,5-6H3;2-6H,1H3/b11-7-,12-8-;.
What are the key properties of 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene?
2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene has a molecular weight of 444.66 g/mol, XLogP of 9.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1,1-dimethyl-5-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-3-[(Z)-prop-1-enyl]indene;toluene is sourced from PubChem (CID 153369703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).