3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine

C37H24OS — CID 59194838

IUPAC3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine
SMILESCc1ccc2c(-c3cccc4ccccc34)c3ccccc3c(-c3ccc4c(c3)Oc3ccccc3S4)c2c1
InChIInChI=1S/C37H24OS/c1-23-17-19-30-31(21-23)36(25-18-20-35-33(22-25)38-32-15-6-7-16-34(32)39-35)28-12-4-5-13-29(28)37(30)27-14-8-10-24-9-2-3-11-26(24)27/h2-22H,1H3
InChIKeyIEZSAKGMRBGWKB-UHFFFAOYSA-N
MW516.67 g/mol
LogP11.05
Rot. Bonds2

About 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine

3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine (PubChem CID 59194838) has the molecular formula C37H24OS and a molecular weight of 516.67 g/mol. Its IUPAC name is 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine.

Molecular Properties

Compound Name3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine
PubChem CID59194838
Molecular FormulaC37H24OS
Molecular Weight516.67 g/mol
Exact Mass516.15
IUPAC Name3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine
SMILESCc1ccc2c(-c3cccc4ccccc34)c3ccccc3c(-c3ccc4c(c3)Oc3ccccc3S4)c2c1
InChIInChI=1S/C37H24OS/c1-23-17-19-30-31(21-23)36(25-18-20-35-33(22-25)38-32-15-6-7-16-34(32)39-35)28-12-4-5-13-29(28)37(30)27-14-8-10-24-9-2-3-11-26(24)27/h2-22H,1H3
InChIKeyIEZSAKGMRBGWKB-UHFFFAOYSA-N
XLogP11.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 511.05
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine?
The IUPAC name of 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine (CID 59194838) is 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine.
What is the SMILES notation for 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine?
The canonical SMILES for 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine is Cc1ccc2c(-c3cccc4ccccc34)c3ccccc3c(-c3ccc4c(c3)Oc3ccccc3S4)c2c1.
What is the InChIKey of 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine?
The InChIKey is IEZSAKGMRBGWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24OS/c1-23-17-19-30-31(21-23)36(25-18-20-35-33(22-25)38-32-15-6-7-16-34(32)39-35)28-12-4-5-13-29(28)37(30)27-14-8-10-24-9-2-3-11-26(24)27/h2-22H,1H3.
What are the key properties of 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine?
3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine has a molecular weight of 516.67 g/mol, XLogP of 11.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenoxathiine is sourced from PubChem (CID 59194838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).