2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene

C36H22S — CID 59412734

IUPAC2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene
SMILESc1ccc2cc3c(cc2c1)c(-c1cccc2ccccc12)cc1c(-c2cc4ccccc4s2)cccc13
InChIInChI=1S/C36H22S/c1-2-11-25-20-32-31(19-24(25)10-1)29-16-8-17-30(36-21-26-12-4-6-18-35(26)37-36)33(29)22-34(32)28-15-7-13-23-9-3-5-14-27(23)28/h1-22H
InChIKeyFNHOUEMNVYXUDO-UHFFFAOYSA-N
MW486.64 g/mol
LogP10.85
Rot. Bonds2

About 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene

2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene (PubChem CID 59412734) has the molecular formula C36H22S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene.

Molecular Properties

Compound Name2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene
PubChem CID59412734
Molecular FormulaC36H22S
Molecular Weight486.64 g/mol
Exact Mass486.14
IUPAC Name2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene
SMILESc1ccc2cc3c(cc2c1)c(-c1cccc2ccccc12)cc1c(-c2cc4ccccc4s2)cccc13
InChIInChI=1S/C36H22S/c1-2-11-25-20-32-31(19-24(25)10-1)29-16-8-17-30(36-21-26-12-4-6-18-35(26)37-36)33(29)22-34(32)28-15-7-13-23-9-3-5-14-27(23)28/h1-22H
InChIKeyFNHOUEMNVYXUDO-UHFFFAOYSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
2-[4-(1-benzothiophen-2-yl)phenyl]-5-(4-naphthalen-1-ylphenyl)furan
CID 143850854
2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene
CID 59866469
9-naphthalen-1-ylphenanthrene
CID 20606742
2-naphthalen-1-yl-5-[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 14929397
7-naphthalen-1-yl-4-[5-[4-[7-[7-(7-naphthalen-1-ylbenzo[a]anthracen-4-yl)benzo[a]anthracen-5-yl]benzo[a]anthracen-5-yl]benzo[a]anthracen-7-yl]benzo[a]anthracen-7-yl]benzo[a]anthracene
CID 59412654
2-chrysen-2-yl-1-benzothiophene
CID 58362123
5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione
CID 12614719
2-(5,8-dinaphthalen-1-ylnaphthalen-2-yl)triphenylene
CID 161163612
2-[5-(12-naphthalen-1-ylchrysen-6-yl)thiophen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 155655368
CID 175282704
CID 175282704
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418

Frequently Asked Questions

What is the IUPAC name of 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene?
The IUPAC name of 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene (CID 59412734) is 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene.
What is the SMILES notation for 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene?
The canonical SMILES for 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene is c1ccc2cc3c(cc2c1)c(-c1cccc2ccccc12)cc1c(-c2cc4ccccc4s2)cccc13.
What is the InChIKey of 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene?
The InChIKey is FNHOUEMNVYXUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22S/c1-2-11-25-20-32-31(19-24(25)10-1)29-16-8-17-30(36-21-26-12-4-6-18-35(26)37-36)33(29)22-34(32)28-15-7-13-23-9-3-5-14-27(23)28/h1-22H.
What are the key properties of 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene?
2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene has a molecular weight of 486.64 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene is sourced from PubChem (CID 59412734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).