2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene

C45H30S — CID 139372673

IUPAC2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene
SMILESC=C(S/C(=C1/C=CC=CC1)c1ccc2c3ccccc3c3ccccc3c2c1)c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C45H30S/c1-29(31-23-25-41-37-19-7-5-15-33(37)35-17-9-11-21-39(35)43(41)27-31)46-45(30-13-3-2-4-14-30)32-24-26-42-38-20-8-6-16-34(38)36-18-10-12-22-40(36)44(42)28-32/h2-13,15-28H,1,14H2/b45-30-
InChIKeyYHUBAKVOCUEGLA-HNOYHUDDSA-N
MW602.80 g/mol
LogP13.24
Rot. Bonds4

About 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene

2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene (PubChem CID 139372673) has the molecular formula C45H30S and a molecular weight of 602.80 g/mol. Its IUPAC name is 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene.

Molecular Properties

Compound Name2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene
PubChem CID139372673
Molecular FormulaC45H30S
Molecular Weight602.80 g/mol
Exact Mass602.21
IUPAC Name2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene
SMILESC=C(S/C(=C1/C=CC=CC1)c1ccc2c3ccccc3c3ccccc3c2c1)c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C45H30S/c1-29(31-23-25-41-37-19-7-5-15-33(37)35-17-9-11-21-39(35)43(41)27-31)46-45(30-13-3-2-4-14-30)32-24-26-42-38-20-8-6-16-34(38)36-18-10-12-22-40(36)44(42)28-32/h2-13,15-28H,1,14H2/b45-30-
InChIKeyYHUBAKVOCUEGLA-HNOYHUDDSA-N
XLogP13.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-prop-1-en-2-yltriphenylene
CID 142551751
N-methyl-1-(6-methyltriphenylen-2-yl)ethenamine
CID 144803307
(1E)-1-cyclohexa-2,4-dien-1-ylidene-N-methyl-2-methylidenebutan-1-amine
CID 142236702
(E)-cyclohexa-2,4-dien-1-ylidene-[4-[(Z)-hydrazinyl-(6-phenanthren-9-ylcyclohexa-2,4-dien-1-ylidene)methyl]phenyl]methanamine
CID 144856610
N-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]ethanimine
CID 145442127
(E)-cyclohexa-2,4-dien-1-ylidene-(4-naphthalen-1-ylphenyl)methanamine;ethanamine
CID 142324458
9,10-dimethoxy-2-prop-1-en-2-ylanthracene
CID 102248017
N-[(Z)-1-triphenylen-2-ylprop-1-enyl]methanimine
CID 145299137
4-[4-[(E)-cyclohexa-2,4-dien-1-ylidene-(2-ethenylphenyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)benzene
CID 143283019
(E)-[4-[(E)-amino(cyclohexa-2,4-dien-1-ylidene)methyl]phenyl]-cyclohexa-2,4-dien-1-ylidenemethanamine;2-methylnaphthalene;toluene
CID 144856655
4-[(Z)-cyclohexa-2,4-dien-1-ylidene-[2-(1-naphtho[2,3-b][1]benzofuran-2-ylethenyl)phenyl]methyl]-6-phenylbenzene-1,2,3,5-tetrol
CID 170278920
N'-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]-4-methylbenzenecarboximidamide
CID 142293657

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene?
The IUPAC name of 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene (CID 139372673) is 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene.
What is the SMILES notation for 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene?
The canonical SMILES for 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene is C=C(S/C(=C1/C=CC=CC1)c1ccc2c3ccccc3c3ccccc3c2c1)c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene?
The InChIKey is YHUBAKVOCUEGLA-HNOYHUDDSA-N. The full InChI is InChI=1S/C45H30S/c1-29(31-23-25-41-37-19-7-5-15-33(37)35-17-9-11-21-39(35)43(41)27-31)46-45(30-13-3-2-4-14-30)32-24-26-42-38-20-8-6-16-34(38)36-18-10-12-22-40(36)44(42)28-32/h2-13,15-28H,1,14H2/b45-30-.
What are the key properties of 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene?
2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene has a molecular weight of 602.80 g/mol, XLogP of 13.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-cyclohexa-2,4-dien-1-ylidene(1-triphenylen-2-ylethenylsulfanyl)methyl]triphenylene is sourced from PubChem (CID 139372673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).