4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol

C34H24S — CID 167274212

IUPAC4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol
SMILESSc1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1-c1cccc2c1C=CCC2
InChIInChI=1S/C34H24S/c35-33-19-17-25(21-32(33)29-15-7-11-22-8-1-4-12-26(22)29)34-28-14-6-3-10-24(28)20-31-27-13-5-2-9-23(27)16-18-30(31)34/h2-7,9-21,35H,1,8H2
InChIKeyFMGKLJDENDXTTE-UHFFFAOYSA-N
MW464.63 g/mol
LogP9.73
Rot. Bonds2

About 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol

4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol (PubChem CID 167274212) has the molecular formula C34H24S and a molecular weight of 464.63 g/mol. Its IUPAC name is 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol.

Molecular Properties

Compound Name4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol
PubChem CID167274212
Molecular FormulaC34H24S
Molecular Weight464.63 g/mol
Exact Mass464.16
IUPAC Name4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol
SMILESSc1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1-c1cccc2c1C=CCC2
InChIInChI=1S/C34H24S/c35-33-19-17-25(21-32(33)29-15-7-11-22-8-1-4-12-26(22)29)34-28-14-6-3-10-24(28)20-31-27-13-5-2-9-23(27)16-18-30(31)34/h2-7,9-21,35H,1,8H2
InChIKeyFMGKLJDENDXTTE-UHFFFAOYSA-N
XLogP9.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 59.73
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(7,8-dihydrophenanthren-3-yl)-6-phenanthren-3-yl-9,10-diphenylanthracene
CID 59766384
2-[2-methyl-5-(10-naphthalen-1-yl-1,2-dihydroanthracen-9-yl)phenyl]benzenethiol
CID 166906974
9-[4-(1,2-dihydrophenanthren-9-yl)phenyl]-10-naphthalen-1-ylanthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracene;9-naphthalen-1-yl-10-(3-phenanthren-9-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 159025961
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-3,4-dihydronaphtho[2,3-b][1]benzofuran
CID 166036350
1,2-dihydrophenanthrene;methane
CID 142233557
CID 175958969
CID 175958969
7-naphthalen-2-yl-4-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene
CID 59412736
1-(1H-inden-4-yl)phenanthrene
CID 174767393
7-(10-naphthalen-2-ylanthracen-9-yl)-4-[7-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracen-4-yl]benzo[a]anthracene
CID 59412748
7-phenanthren-9-yl-4-[4-(7-phenanthren-9-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412684
5-[10-(3-naphthalen-2-ylphenyl)-1,2-dihydroanthracen-9-yl]benzo[c]phenanthrene
CID 143811534

Frequently Asked Questions

What is the IUPAC name of 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol?
The IUPAC name of 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol (CID 167274212) is 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol.
What is the SMILES notation for 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol?
The canonical SMILES for 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol is Sc1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1-c1cccc2c1C=CCC2.
What is the InChIKey of 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol?
The InChIKey is FMGKLJDENDXTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24S/c35-33-19-17-25(21-32(33)29-15-7-11-22-8-1-4-12-26(22)29)34-28-14-6-3-10-24(28)20-31-27-13-5-2-9-23(27)16-18-30(31)34/h2-7,9-21,35H,1,8H2.
What are the key properties of 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol?
4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol has a molecular weight of 464.63 g/mol, XLogP of 9.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol is sourced from PubChem (CID 167274212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).