2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol

C37H28S — CID 166906974

IUPAC2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol
SMILESCc1ccc(-c2c3c(c(-c4cccc5ccccc45)c4ccccc24)C=CCC3)cc1-c1ccccc1S
InChIInChI=1S/C37H28S/c1-24-21-22-26(23-34(24)28-14-8-9-20-35(28)38)36-30-15-4-6-17-32(30)37(33-18-7-5-16-31(33)36)29-19-10-12-25-11-2-3-13-27(25)29/h2-4,6-15,17-23,38H,5,16H2,1H3
InChIKeyYKRDRIBGIITDKH-UHFFFAOYSA-N
MW504.70 g/mol
LogP10.55
Rot. Bonds3

About 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol

2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol (PubChem CID 166906974) has the molecular formula C37H28S and a molecular weight of 504.70 g/mol. Its IUPAC name is 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol.

Molecular Properties

Compound Name2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol
PubChem CID166906974
Molecular FormulaC37H28S
Molecular Weight504.70 g/mol
Exact Mass504.19
IUPAC Name2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol
SMILESCc1ccc(-c2c3c(c(-c4cccc5ccccc45)c4ccccc24)C=CCC3)cc1-c1ccccc1S
InChIInChI=1S/C37H28S/c1-24-21-22-26(23-34(24)28-14-8-9-20-35(28)38)36-30-15-4-6-17-32(30)37(33-18-7-5-16-31(33)36)29-19-10-12-25-11-2-3-13-27(25)29/h2-4,6-15,17-23,38H,5,16H2,1H3
InChIKeyYKRDRIBGIITDKH-UHFFFAOYSA-N
XLogP10.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol
CID 167274212
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
2-[10-(4-phenylnaphthalen-1-yl)-1,2-dihydroanthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 174167803
2-[4-[3-(10-benzo[a]anthracen-4-yl-1,2-dihydroanthracen-9-yl)phenyl]-3,5-diphenylphenyl]phenol
CID 88558283
3-[3-amino-5-[3-[10-(3-naphthalen-1-ylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-2-[(Z)-prop-1-enyl]indol-1-yl]benzenethiol
CID 130449911
5-[10-(3-naphthalen-2-ylphenyl)-1,2-dihydroanthracen-9-yl]benzo[c]phenanthrene
CID 143811534
9-[4-methyl-3-(3-methylnaphthalen-2-yl)phenyl]-10-(3-naphthalen-1-ylphenyl)anthracene
CID 144703383
10-methyl-9-(4-methylphenyl)-1,2-dihydroanthracene
CID 143123986
6-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424511
9-[4-methyl-3-(3-methyl-5,6-dihydronaphthalen-2-yl)phenyl]-10-(3-phenylphenyl)anthracene
CID 144703495
9-[4-(7,8-dihydronaphthalen-1-yl)-3-phenylphenyl]-10-naphthalen-2-ylanthracene
CID 143300944
10-[6-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzofuran-2-yl]anthracen-9-ol
CID 163725515

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol?
The IUPAC name of 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol (CID 166906974) is 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol.
What is the SMILES notation for 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol?
The canonical SMILES for 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol is Cc1ccc(-c2c3c(c(-c4cccc5ccccc45)c4ccccc24)C=CCC3)cc1-c1ccccc1S.
What is the InChIKey of 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol?
The InChIKey is YKRDRIBGIITDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28S/c1-24-21-22-26(23-34(24)28-14-8-9-20-35(28)38)36-30-15-4-6-17-32(30)37(33-18-7-5-16-31(33)36)29-19-10-12-25-11-2-3-13-27(25)29/h2-4,6-15,17-23,38H,5,16H2,1H3.
What are the key properties of 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol?
2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol has a molecular weight of 504.70 g/mol, XLogP of 10.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol is sourced from PubChem (CID 166906974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).