2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene

C48H36S2 — CID 89360166

IUPAC2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
SMILESCc1ccc2c(-c3cccc(-c4ccc(-c5ccccc5)s4)c3)c3cc(C)ccc3c(-c3cccc(-c4ccc(C5=CC=CCC5)s4)c3)c2c1
InChIInChI=1S/C48H36S2/c1-31-19-21-39-41(27-31)47(37-17-9-15-35(29-37)45-25-23-43(49-45)33-11-5-3-6-12-33)40-22-20-32(2)28-42(40)48(39)38-18-10-16-36(30-38)46-26-24-44(50-46)34-13-7-4-8-14-34/h3-7,9-13,15-30H,8,14H2,1-2H3
InChIKeySYQSJUWOFUVFQY-UHFFFAOYSA-N
MW676.95 g/mol
LogP14.80
Rot. Bonds6

About 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene

2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene (PubChem CID 89360166) has the molecular formula C48H36S2 and a molecular weight of 676.95 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
PubChem CID89360166
Molecular FormulaC48H36S2
Molecular Weight676.95 g/mol
Exact Mass676.23
IUPAC Name2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
SMILESCc1ccc2c(-c3cccc(-c4ccc(-c5ccccc5)s4)c3)c3cc(C)ccc3c(-c3cccc(-c4ccc(C5=CC=CCC5)s4)c3)c2c1
InChIInChI=1S/C48H36S2/c1-31-19-21-39-41(27-31)47(37-17-9-15-35(29-37)45-25-23-43(49-45)33-11-5-3-6-12-33)40-22-20-32(2)28-42(40)48(39)38-18-10-16-36(30-38)46-26-24-44(50-46)34-13-7-4-8-14-34/h3-7,9-13,15-30H,8,14H2,1-2H3
InChIKeySYQSJUWOFUVFQY-UHFFFAOYSA-N
XLogP14.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene
CID 58876218
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 166690234
4-cyclohexa-1,3-dien-1-yl-N-[4-[4-(N-[4-(5-methylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 118402803
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766421
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
CID 76562635
9,10-bis(3-methylphenyl)-2,6-diphenylanthracene
CID 142700277
1-[10-(3-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174290733
1-[6-(2-cyclohexa-1,3-dien-1-yl-5-phenylpyrrol-1-yl)-9,10-bis(3,4,5-trimethylphenyl)anthracen-2-yl]-2,5-diphenylpyrrole
CID 89144306
2-phenyl-5-[3-[10-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]thiophene
CID 58876046
2-[4-[2-(10-naphthalen-2-ylanthracen-9-yl)-10-[4-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene
CID 58963498
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene (CID 89360166) is 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene is Cc1ccc2c(-c3cccc(-c4ccc(-c5ccccc5)s4)c3)c3cc(C)ccc3c(-c3cccc(-c4ccc(C5=CC=CCC5)s4)c3)c2c1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene?
The InChIKey is SYQSJUWOFUVFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36S2/c1-31-19-21-39-41(27-31)47(37-17-9-15-35(29-37)45-25-23-43(49-45)33-11-5-3-6-12-33)40-22-20-32(2)28-42(40)48(39)38-18-10-16-36(30-38)46-26-24-44(50-46)34-13-7-4-8-14-34/h3-7,9-13,15-30H,8,14H2,1-2H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene?
2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene has a molecular weight of 676.95 g/mol, XLogP of 14.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-5-[3-[2,6-dimethyl-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene is sourced from PubChem (CID 89360166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).