9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione

C29H24OS — CID 71540812

IUPAC9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc2ccccc2c1
InChIInChI=1S/C29H24OS/c1-29(2)16-24-28(25(31)17-29)26(21-12-11-18-7-3-4-9-20(18)15-21)27-22-10-6-5-8-19(22)13-14-23(27)30-24/h3-15,26H,16-17H2,1-2H3
InChIKeyJQMZSOVJVVBDQZ-UHFFFAOYSA-N
MW420.58 g/mol
LogP7.96
Rot. Bonds1

About 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione

9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione (PubChem CID 71540812) has the molecular formula C29H24OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione.

Molecular Properties

Compound Name9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
PubChem CID71540812
Molecular FormulaC29H24OS
Molecular Weight420.58 g/mol
Exact Mass420.15
IUPAC Name9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione
SMILESCC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc2ccccc2c1
InChIInChI=1S/C29H24OS/c1-29(2)16-24-28(25(31)17-29)26(21-12-11-18-7-3-4-9-20(18)15-21)27-22-10-6-5-8-19(22)13-14-23(27)30-24/h3-15,26H,16-17H2,1-2H3
InChIKeyJQMZSOVJVVBDQZ-UHFFFAOYSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The IUPAC name of 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione (CID 71540812) is 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione.
What is the SMILES notation for 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The canonical SMILES for 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione is CC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc2ccccc2c1.
What is the InChIKey of 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
The InChIKey is JQMZSOVJVVBDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24OS/c1-29(2)16-24-28(25(31)17-29)26(21-12-11-18-7-3-4-9-20(18)15-21)27-22-10-6-5-8-19(22)13-14-23(27)30-24/h3-15,26H,16-17H2,1-2H3.
What are the key properties of 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione?
9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione has a molecular weight of 420.58 g/mol, XLogP of 7.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-12-naphthalen-2-yl-10,12-dihydro-8H-benzo[a]xanthene-11-thione is sourced from PubChem (CID 71540812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).