9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene

C33H28 — CID 123193685

IUPAC9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene
SMILESCc1ccc2c(-c3c4ccccc4cc4cc(C)c(C)cc34)c3cc(C)c(C)cc3cc2c1
InChIInChI=1S/C33H28/c1-19-10-11-29-25(12-19)18-27-14-21(3)23(5)16-31(27)33(29)32-28-9-7-6-8-24(28)17-26-13-20(2)22(4)15-30(26)32/h6-18H,1-5H3
InChIKeyASJRDPFPNJQBNH-UHFFFAOYSA-N
MW424.59 g/mol
LogP9.51
Rot. Bonds1

About 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene

9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene (PubChem CID 123193685) has the molecular formula C33H28 and a molecular weight of 424.59 g/mol. Its IUPAC name is 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene.

Molecular Properties

Compound Name9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene
PubChem CID123193685
Molecular FormulaC33H28
Molecular Weight424.59 g/mol
Exact Mass424.22
IUPAC Name9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene
SMILESCc1ccc2c(-c3c4ccccc4cc4cc(C)c(C)cc34)c3cc(C)c(C)cc3cc2c1
InChIInChI=1S/C33H28/c1-19-10-11-29-25(12-19)18-27-14-21(3)23(5)16-31(27)33(29)32-28-9-7-6-8-24(28)17-26-13-20(2)22(4)15-30(26)32/h6-18H,1-5H3
InChIKeyASJRDPFPNJQBNH-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene?
The IUPAC name of 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene (CID 123193685) is 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene.
What is the SMILES notation for 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene?
The canonical SMILES for 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene is Cc1ccc2c(-c3c4ccccc4cc4cc(C)c(C)cc34)c3cc(C)c(C)cc3cc2c1.
What is the InChIKey of 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene?
The InChIKey is ASJRDPFPNJQBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28/c1-19-10-11-29-25(12-19)18-27-14-21(3)23(5)16-31(27)33(29)32-28-9-7-6-8-24(28)17-26-13-20(2)22(4)15-30(26)32/h6-18H,1-5H3.
What are the key properties of 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene?
9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene has a molecular weight of 424.59 g/mol, XLogP of 9.51, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dimethylanthracen-9-yl)-2,3,6-trimethylanthracene is sourced from PubChem (CID 123193685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).