9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione

C23H22N4S3 — CID 11102418

IUPAC9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione
SMILESCN1C(=S)N2CC(Cc3c4ccccc4cc4ccccc34)CN3C(=S)N(C)S1=C23
InChIInChI=1S/C23H22N4S3/c1-24-21(28)26-13-15(14-27-22(29)25(2)30(24)23(26)27)11-20-18-9-5-3-7-16(18)12-17-8-4-6-10-19(17)20/h3-10,12,15H,11,13-14H2,1-2H3
InChIKeyXPBVJZHWBGGGOG-UHFFFAOYSA-N
MW450.66 g/mol
LogP4.42
Rot. Bonds2

About 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione

9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione (PubChem CID 11102418) has the molecular formula C23H22N4S3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione.

Molecular Properties

Compound Name9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione
PubChem CID11102418
Molecular FormulaC23H22N4S3
Molecular Weight450.66 g/mol
Exact Mass450.10
IUPAC Name9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione
SMILESCN1C(=S)N2CC(Cc3c4ccccc4cc4ccccc34)CN3C(=S)N(C)S1=C23
InChIInChI=1S/C23H22N4S3/c1-24-21(28)26-13-15(14-27-22(29)25(2)30(24)23(26)27)11-20-18-9-5-3-7-16(18)12-17-8-4-6-10-19(17)20/h3-10,12,15H,11,13-14H2,1-2H3
InChIKeyXPBVJZHWBGGGOG-UHFFFAOYSA-N
XLogP4.42
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 173272896
9-(cycloheptylmethyl)anthracene
CID 173272889
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CID 54367420
1-(anthracen-9-ylmethyl)-3-methyl-2H-imidazole
CID 71391540
5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3897593
9-(anthracen-9-ylmethyl)anthracene;ethane
CID 91026872
anthracen-9-ylmethyloxidanium
CID 143222944
9-[(anthracen-9-ylmethyldiselanyl)methyl]anthracene
CID 12570915
4-(aminomethyl)-1-(2-methylnaphthalen-1-yl)pyrrolidin-2-one
CID 168659858
2-anthracen-9-yl-N,N-dimethylethanethioamide
CID 58704033
10-ethyl-1-methyl-3,4-dihydro-2H-benzo[g]quinoline
CID 166491582
1-anthracen-9-ylpropan-2-ol
CID 19889136

Frequently Asked Questions

What is the IUPAC name of 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione?
The IUPAC name of 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione (CID 11102418) is 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione.
What is the SMILES notation for 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione?
The canonical SMILES for 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione is CN1C(=S)N2CC(Cc3c4ccccc4cc4ccccc34)CN3C(=S)N(C)S1=C23.
What is the InChIKey of 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione?
The InChIKey is XPBVJZHWBGGGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S3/c1-24-21(28)26-13-15(14-27-22(29)25(2)30(24)23(26)27)11-20-18-9-5-3-7-16(18)12-17-8-4-6-10-19(17)20/h3-10,12,15H,11,13-14H2,1-2H3.
What are the key properties of 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione?
9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione has a molecular weight of 450.66 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(anthracen-9-ylmethyl)-3,5-dimethyl-4λ4-thia-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undec-4(11)-ene-2,6-dithione is sourced from PubChem (CID 11102418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).