ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene

C63H73NS — CID 144705150

IUPACethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene
SMILESCC.CC.CC/C=C(C)/N=C(/C=C(\C)c1ccccc1)c1ccccc1.CCCc1ccccc1.CCc1ccccc1-c1c(C)ccc(-c2c(C)ccc3sc4ccccc4c23)c1C
InChIInChI=1S/C29H26S.C21H23N.C9H12.2C2H6/c1-5-21-10-6-7-11-23(21)27-18(2)14-16-22(20(27)4)28-19(3)15-17-26-29(28)24-12-8-9-13-25(24)30-26;1-4-11-18(3)22-21(20-14-9-6-10-15-20)16-17(2)19-12-7-5-8-13-19;1-2-6-9-7-4-3-5-8-9;2*1-2/h6-17H,5H2,1-4H3;5-16H,4H2,1-3H3;3-5,7-8H,2,6H2,1H3;2*1-2H3/b;17-16+,18-11+,22-21-;;;
InChIKeyLAWWYRJPXMMEFY-WZBVJJLWSA-N
MW876.35 g/mol
LogP19.46
Rot. Bonds10

About ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene

ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene (PubChem CID 144705150) has the molecular formula C63H73NS and a molecular weight of 876.35 g/mol. Its IUPAC name is ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene.

Molecular Properties

Compound Nameethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene
PubChem CID144705150
Molecular FormulaC63H73NS
Molecular Weight876.35 g/mol
Exact Mass875.55
IUPAC Nameethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene
SMILESCC.CC.CC/C=C(C)/N=C(/C=C(\C)c1ccccc1)c1ccccc1.CCCc1ccccc1.CCc1ccccc1-c1c(C)ccc(-c2c(C)ccc3sc4ccccc4c23)c1C
InChIInChI=1S/C29H26S.C21H23N.C9H12.2C2H6/c1-5-21-10-6-7-11-23(21)27-18(2)14-16-22(20(27)4)28-19(3)15-17-26-29(28)24-12-8-9-13-25(24)30-26;1-4-11-18(3)22-21(20-14-9-6-10-15-20)16-17(2)19-12-7-5-8-13-19;1-2-6-9-7-4-3-5-8-9;2*1-2/h6-17H,5H2,1-4H3;5-16H,4H2,1-3H3;3-5,7-8H,2,6H2,1H3;2*1-2H3/b;17-16+,18-11+,22-21-;;;
InChIKeyLAWWYRJPXMMEFY-WZBVJJLWSA-N
XLogP19.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.35
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene with MolForge

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Related Compounds

(E)-3-dibenzothiophen-1-yl-1-phenyl-N-prop-1-en-2-ylbut-2-en-1-imine
CID 145017001
1-(4-methylnaphthalen-1-yl)dibenzothiophene
CID 156896766
1-ethyl-2-(2-methylphenyl)benzene;(E)-3-[3-(4-methylphenyl)phenyl]-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
CID 143905972
N-[(1Z)-3-cyclohexa-1,3-dien-1-yl-1-(3-phenylphenyl)buta-1,3-dienyl]propan-2-imine;ethane;propane;propylbenzene;2,8,9-trimethyl-1-(2-methylphenyl)triphenylene
CID 166096267
1-(2-ethylphenyl)-2-methyl-3-(4-propylphenyl)benzene
CID 156827418
18,19-dipropyl-11,16,21,26-tetrathianonacyclo[18.14.0.02,17.03,15.04,12.05,10.022,34.025,33.027,32]tetratriaconta-1(20),2(17),3(15),4(12),5,7,9,13,18,22(34),23,25(33),27,29,31-pentadecaene
CID 132568977
2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
CID 122504097
1-(4-butyl-2-fluorophenyl)dibenzothiophene
CID 174693369
ethane;N-methyl-4-[2-[(Z)-3-(methylideneamino)-3-phenylprop-2-enyl]dibenzothiophen-1-yl]-N-phenylaniline;toluene
CID 142453397
2,2-dihydroxyindeno[5,4-b][1]benzothiole-1,3-dione
CID 101153318
acetamide;propylbenzene
CID 142238516
(1-amino-3-phenylbut-2-enylidene)urea
CID 57144193

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene?
The IUPAC name of ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene (CID 144705150) is ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene.
What is the SMILES notation for ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene?
The canonical SMILES for ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene is CC.CC.CC/C=C(C)/N=C(/C=C(\C)c1ccccc1)c1ccccc1.CCCc1ccccc1.CCc1ccccc1-c1c(C)ccc(-c2c(C)ccc3sc4ccccc4c23)c1C.
What is the InChIKey of ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene?
The InChIKey is LAWWYRJPXMMEFY-WZBVJJLWSA-N. The full InChI is InChI=1S/C29H26S.C21H23N.C9H12.2C2H6/c1-5-21-10-6-7-11-23(21)27-18(2)14-16-22(20(27)4)28-19(3)15-17-26-29(28)24-12-8-9-13-25(24)30-26;1-4-11-18(3)22-21(20-14-9-6-10-15-20)16-17(2)19-12-7-5-8-13-19;1-2-6-9-7-4-3-5-8-9;2*1-2/h6-17H,5H2,1-4H3;5-16H,4H2,1-3H3;3-5,7-8H,2,6H2,1H3;2*1-2H3/b;17-16+,18-11+,22-21-;;;.
What are the key properties of ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene?
ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene has a molecular weight of 876.35 g/mol, XLogP of 19.46, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-(2-ethylphenyl)-2,4-dimethylphenyl]-2-methyldibenzothiophene;(E)-N-[(E)-pent-2-en-2-yl]-1,3-diphenylbut-2-en-1-imine;propylbenzene is sourced from PubChem (CID 144705150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).