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

C58H34S2 — CID 76589926

IUPAC7,17-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
SMILESC(=Cc1cc2cc3cc4cc5cc(C=Cc6ccc7cc8cc9ccccc9cc8cc7c6)sc5cc4cc3cc2s1)c1ccc2cc3cc4ccccc4cc3cc2c1
InChIInChI=1S/C58H34S2/c1-3-7-39-21-47-25-43-17-35(9-13-41(43)23-45(47)19-37(39)5-1)11-15-55-31-53-29-49-27-50-30-54-32-56(60-58(54)34-52(50)28-51(49)33-57(53)59-55)16-12-36-10-14-42-24-46-20-38-6-2-4-8-40(38)22-48(46)26-44(42)18-36/h1-34H
InChIKeyAQOVKHWJELTYCX-UHFFFAOYSA-N
MW795.04 g/mol
LogP17.68
Rot. Bonds4

About 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

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 (PubChem CID 76589926) has the molecular formula C58H34S2 and a molecular weight of 795.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,17-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
PubChem CID76589926
Molecular FormulaC58H34S2
Molecular Weight795.04 g/mol
Exact Mass794.21
IUPAC Name7,17-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
SMILESC(=Cc1cc2cc3cc4cc5cc(C=Cc6ccc7cc8cc9ccccc9cc8cc7c6)sc5cc4cc3cc2s1)c1ccc2cc3cc4ccccc4cc3cc2c1
InChIInChI=1S/C58H34S2/c1-3-7-39-21-47-25-43-17-35(9-13-41(43)23-45(47)19-37(39)5-1)11-15-55-31-53-29-49-27-50-30-54-32-56(60-58(54)34-52(50)28-51(49)33-57(53)59-55)16-12-36-10-14-42-24-46-20-38-6-2-4-8-40(38)22-48(46)26-44(42)18-36/h1-34H
InChIKeyAQOVKHWJELTYCX-UHFFFAOYSA-N
XLogP17.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.04
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(Z)-2-anthracen-2-ylethenyl]anthracene
CID 101144533
2-[2-[4-(2-tetracen-2-ylethenyl)phenyl]ethenyl]tetracene
CID 76589902
2-[(E)-2-fluoroethenyl]benzo[f][1]benzothiole
CID 144598627
2-[(E)-2-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]ethenyl]naphthalene
CID 20801533
2-[(E)-2-[4-[(E)-2-anthracen-2-ylethenyl]phenyl]ethenyl]anthracene;2-[(E)-2-[4-[(E)-2-dibenzothiophen-2-ylethenyl]phenyl]ethenyl]dibenzothiophene
CID 143526425
3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde
CID 122476548
4-[2-(1-benzothiophen-2-yl)ethenyl]pyridine
CID 5160129
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
2-[(E)-2-phenylethenyl]benzo[e][1]benzothiole
CID 13128318
2-[2-[4-[2-[4-(2-anthracen-2-ylethenyl)phenyl]propan-2-yl]phenyl]ethenyl]anthracene
CID 72543257
4-[(E)-2-anthracen-2-ylethenyl]-N,N-diphenylaniline
CID 20801910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C(=Cc1cc2cc3cc4cc5cc(C=Cc6ccc7cc8cc9ccccc9cc8cc7c6)sc5cc4cc3cc2s1)c1ccc2cc3cc4ccccc4cc3cc2c1.
What is the InChIKey of 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?
The InChIKey is AQOVKHWJELTYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34S2/c1-3-7-39-21-47-25-43-17-35(9-13-41(43)23-45(47)19-37(39)5-1)11-15-55-31-53-29-49-27-50-30-54-32-56(60-58(54)34-52(50)28-51(49)33-57(53)59-55)16-12-36-10-14-42-24-46-20-38-6-2-4-8-40(38)22-48(46)26-44(42)18-36/h1-34H.
What are the key properties of 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?
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 has a molecular weight of 795.04 g/mol, XLogP of 17.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76589926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).