1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene

C41H26S — CID 59195819

IUPAC1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene
SMILESCc1ccc2c(-c3cc4ccccc4c4ccccc34)c3ccccc3c(-c3cccc4sc5ccccc5c34)c2c1
InChIInChI=1S/C41H26S/c1-25-21-22-32-35(23-25)40(34-18-10-20-38-41(34)33-17-8-9-19-37(33)42-38)31-16-7-6-15-30(31)39(32)36-24-26-11-2-3-12-27(26)28-13-4-5-14-29(28)36/h2-24H,1H3
InChIKeyBWVKLRMRXJOSAZ-UHFFFAOYSA-N
MW550.73 g/mol
LogP12.31
Rot. Bonds2

About 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene

1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene (PubChem CID 59195819) has the molecular formula C41H26S and a molecular weight of 550.73 g/mol. Its IUPAC name is 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene.

Molecular Properties

Compound Name1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene
PubChem CID59195819
Molecular FormulaC41H26S
Molecular Weight550.73 g/mol
Exact Mass550.18
IUPAC Name1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene
SMILESCc1ccc2c(-c3cc4ccccc4c4ccccc34)c3ccccc3c(-c3cccc4sc5ccccc5c34)c2c1
InChIInChI=1S/C41H26S/c1-25-21-22-32-35(23-25)40(34-18-10-20-38-41(34)33-17-8-9-19-37(33)42-38)31-16-7-6-15-30(31)39(32)36-24-26-11-2-3-12-27(26)28-13-4-5-14-29(28)36/h2-24H,1H3
InChIKeyBWVKLRMRXJOSAZ-UHFFFAOYSA-N
XLogP12.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 512.31
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene?
The IUPAC name of 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene (CID 59195819) is 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene.
What is the SMILES notation for 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene?
The canonical SMILES for 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene is Cc1ccc2c(-c3cc4ccccc4c4ccccc34)c3ccccc3c(-c3cccc4sc5ccccc5c34)c2c1.
What is the InChIKey of 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene?
The InChIKey is BWVKLRMRXJOSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26S/c1-25-21-22-32-35(23-25)40(34-18-10-20-38-41(34)33-17-8-9-19-37(33)42-38)31-16-7-6-15-30(31)39(32)36-24-26-11-2-3-12-27(26)28-13-4-5-14-29(28)36/h2-24H,1H3.
What are the key properties of 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene?
1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene has a molecular weight of 550.73 g/mol, XLogP of 12.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-10-phenanthren-9-ylanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 59195819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).