1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane

C41H50 — CID 144768780

IUPAC1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane
SMILESC=C/C=C\C(=C/C=C)c1c(C)c(-c2ccccc2)c(-c2ccccc2)c(C)c1-c1ccccc1.CC.CC.CCC
InChIInChI=1S/C34H30.C3H8.2C2H6/c1-5-7-18-27(17-6-2)31-25(3)33(29-21-13-9-14-22-29)34(30-23-15-10-16-24-30)26(4)32(31)28-19-11-8-12-20-28;1-3-2;2*1-2/h5-24H,1-2H2,3-4H3;3H2,1-2H3;2*1-2H3/b18-7-,27-17+;;;
InChIKeyLQVHJMUOYNMQDD-QNGAUAIQSA-N
MW542.85 g/mol
LogP13.08
Rot. Bonds7

About 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane

1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane (PubChem CID 144768780) has the molecular formula C41H50 and a molecular weight of 542.85 g/mol. Its IUPAC name is 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane.

Molecular Properties

Compound Name1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane
PubChem CID144768780
Molecular FormulaC41H50
Molecular Weight542.85 g/mol
Exact Mass542.39
IUPAC Name1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane
SMILESC=C/C=C\C(=C/C=C)c1c(C)c(-c2ccccc2)c(-c2ccccc2)c(C)c1-c1ccccc1.CC.CC.CCC
InChIInChI=1S/C34H30.C3H8.2C2H6/c1-5-7-18-27(17-6-2)31-25(3)33(29-21-13-9-14-22-29)34(30-23-15-10-16-24-30)26(4)32(31)28-19-11-8-12-20-28;1-3-2;2*1-2/h5-24H,1-2H2,3-4H3;3H2,1-2H3;2*1-2H3/b18-7-,27-17+;;;
InChIKeyLQVHJMUOYNMQDD-QNGAUAIQSA-N
XLogP13.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 513.08
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

1,2-bis(ethenyl)-4-methyl-5-[(2Z)-penta-2,4-dien-2-yl]-3,6-diphenylbenzene
CID 145266518
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,11,12-triphenyltetracene
CID 143060546
1,3-bis[(2E,4Z)-hexa-2,4-dien-3-yl]-4-methyl-5-[(2E)-penta-2,4-dien-2-yl]-2-phenylbenzene
CID 174013774
2-[(3E)-hexa-1,3,5-trien-3-yl]-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-6-phenyl-1,3,5-triazine
CID 134185256
N-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-methylphenyl)-2-phenylnaphthalen-1-yl]phenyl]-N-phenyl-4-[(E)-2-phenylethenyl]aniline
CID 143539879
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
CID 143743724
N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 143445033
ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-4,5-diphenyl-1H-pyrrole
CID 145108251
1,1'-biphenyl;ethane;prop-1-ene
CID 156726173

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane?
The IUPAC name of 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane (CID 144768780) is 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane.
What is the SMILES notation for 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane?
The canonical SMILES for 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane is C=C/C=C\C(=C/C=C)c1c(C)c(-c2ccccc2)c(-c2ccccc2)c(C)c1-c1ccccc1.CC.CC.CCC.
What is the InChIKey of 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane?
The InChIKey is LQVHJMUOYNMQDD-QNGAUAIQSA-N. The full InChI is InChI=1S/C34H30.C3H8.2C2H6/c1-5-7-18-27(17-6-2)31-25(3)33(29-21-13-9-14-22-29)34(30-23-15-10-16-24-30)26(4)32(31)28-19-11-8-12-20-28;1-3-2;2*1-2/h5-24H,1-2H2,3-4H3;3H2,1-2H3;2*1-2H3/b18-7-,27-17+;;;.
What are the key properties of 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane?
1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane has a molecular weight of 542.85 g/mol, XLogP of 13.08, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,5,6-triphenylbenzene;ethane;propane is sourced from PubChem (CID 144768780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).