2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene

C29H28S — CID 144892948

IUPAC2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene
SMILESC=C/C(=C\C=C/C)c1ccc2sc3ccc(-c4ccc(C)cc4)cc3c2c1.C=CC
InChIInChI=1S/C26H22S.C3H6/c1-4-6-7-19(5-2)21-12-14-25-23(16-21)24-17-22(13-15-26(24)27-25)20-10-8-18(3)9-11-20;1-3-2/h4-17H,2H2,1,3H3;3H,1H2,2H3/b6-4-,19-7+;
InChIKeyDMKWIKQNMPTZMN-MQEABKFBSA-N
MW408.61 g/mol
LogP9.37
Rot. Bonds4

About 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene

2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene (PubChem CID 144892948) has the molecular formula C29H28S and a molecular weight of 408.61 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene
PubChem CID144892948
Molecular FormulaC29H28S
Molecular Weight408.61 g/mol
Exact Mass408.19
IUPAC Name2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene
SMILESC=C/C(=C\C=C/C)c1ccc2sc3ccc(-c4ccc(C)cc4)cc3c2c1.C=CC
InChIInChI=1S/C26H22S.C3H6/c1-4-6-7-19(5-2)21-12-14-25-23(16-21)24-17-22(13-15-26(24)27-25)20-10-8-18(3)9-11-20;1-3-2/h4-17H,2H2,1,3H3;3H,1H2,2H3/b6-4-,19-7+;
InChIKeyDMKWIKQNMPTZMN-MQEABKFBSA-N
XLogP9.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine
CID 144537261
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-methylnaphthalene;methane;prop-1-ene
CID 144631897
3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
CID 145264859
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-[4-[3-(4-methylphenyl)-5-[4-(2-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole;2-methyl-1-(2-methylphenyl)-4-phenylbenzene
CID 143723538
7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-16-(16-phenyl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 135208579
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-(4-methylphenyl)benzene;1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(3-phenylphenyl)benzene)
CID 142053995
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-(methylamino)quinazolin-6-yl]phenyl]ethanone
CID 144500959
N'-benzyl-4-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N-methylidenebenzenecarboximidamide
CID 142515914
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-2-ylphenyl)phenyl]phenyl]-4-[(3E)-penta-1,3-dien-3-yl]-6-phenyl-1,3,5-triazine
CID 142294011
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene?
The IUPAC name of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene (CID 144892948) is 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene.
What is the SMILES notation for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene?
The canonical SMILES for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene is C=C/C(=C\C=C/C)c1ccc2sc3ccc(-c4ccc(C)cc4)cc3c2c1.C=CC.
What is the InChIKey of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene?
The InChIKey is DMKWIKQNMPTZMN-MQEABKFBSA-N. The full InChI is InChI=1S/C26H22S.C3H6/c1-4-6-7-19(5-2)21-12-14-25-23(16-21)24-17-22(13-15-26(24)27-25)20-10-8-18(3)9-11-20;1-3-2/h4-17H,2H2,1,3H3;3H,1H2,2H3/b6-4-,19-7+;.
What are the key properties of 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene?
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene has a molecular weight of 408.61 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene is sourced from PubChem (CID 144892948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).