7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene

C41H36S2 — CID 89302627

IUPAC7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene
SMILESCCCCCCc1ccc(/C=C/c2cc3cc4cc5cc6cc(/C=C/c7ccc(C)cc7)sc6cc5cc4cc3s2)cc1
InChIInChI=1S/C41H36S2/c1-3-4-5-6-7-29-12-14-31(15-13-29)17-19-39-25-37-23-33-20-32-22-36-24-38(18-16-30-10-8-28(2)9-11-30)42-40(36)26-34(32)21-35(33)27-41(37)43-39/h8-27H,3-7H2,1-2H3/b18-16+,19-17+
InChIKeyIOFOXUYFOMUKHU-YWNVXTCZSA-N
MW592.87 g/mol
LogP13.19
Rot. Bonds9

About 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene

7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene (PubChem CID 89302627) has the molecular formula C41H36S2 and a molecular weight of 592.87 g/mol. Its IUPAC name is 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene.

Molecular Properties

Compound Name7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene
PubChem CID89302627
Molecular FormulaC41H36S2
Molecular Weight592.87 g/mol
Exact Mass592.23
IUPAC Name7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene
SMILESCCCCCCc1ccc(/C=C/c2cc3cc4cc5cc6cc(/C=C/c7ccc(C)cc7)sc6cc5cc4cc3s2)cc1
InChIInChI=1S/C41H36S2/c1-3-4-5-6-7-29-12-14-31(15-13-29)17-19-39-25-37-23-33-20-32-22-36-24-38(18-16-30-10-8-28(2)9-11-30)42-40(36)26-34(32)21-35(33)27-41(37)43-39/h8-27H,3-7H2,1-2H3/b18-16+,19-17+
InChIKeyIOFOXUYFOMUKHU-YWNVXTCZSA-N
XLogP13.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
CID 102441712
6-[(E)-2-(4-methylphenyl)ethenyl]-2-[6-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-f][1]benzothiol-2-yl]sulfanylthieno[2,3-f][1]benzothiole
CID 59155987
6-[2-(4-methylphenyl)ethenyl]-2-[6-[2-(4-methylphenyl)ethenyl]thieno[2,3-f][1]benzothiol-2-yl]sulfanylthieno[2,3-f][1]benzothiole
CID 72543249
1-methyl-4-octylbenzene
CID 11052746
2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
(E)-N-[(E)-(4-hexylphenyl)methylideneamino]-1-(4-methylphenyl)methanimine
CID 20845118
6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 59171825
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
7,17-bis(2-tetracen-2-ylethenyl)-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),16-nonaene
CID 76589926
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene?
The IUPAC name of 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene (CID 89302627) is 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene.
What is the SMILES notation for 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene?
The canonical SMILES for 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene is CCCCCCc1ccc(/C=C/c2cc3cc4cc5cc6cc(/C=C/c7ccc(C)cc7)sc6cc5cc4cc3s2)cc1.
What is the InChIKey of 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene?
The InChIKey is IOFOXUYFOMUKHU-YWNVXTCZSA-N. The full InChI is InChI=1S/C41H36S2/c1-3-4-5-6-7-29-12-14-31(15-13-29)17-19-39-25-37-23-33-20-32-22-36-24-38(18-16-30-10-8-28(2)9-11-30)42-40(36)26-34(32)21-35(33)27-41(37)43-39/h8-27H,3-7H2,1-2H3/b18-16+,19-17+.
What are the key properties of 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene?
7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene has a molecular weight of 592.87 g/mol, XLogP of 13.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(4-hexylphenyl)ethenyl]-17-[(E)-2-(4-methylphenyl)ethenyl]-6,18-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),7,10,12,14,16,19-nonaene is sourced from PubChem (CID 89302627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).