1,1,8-trimethyl-3,4-diphenylisochromene

C24H22O — CID 122214732

IUPAC1,1,8-trimethyl-3,4-diphenylisochromene
SMILESCc1cccc2c1C(C)(C)OC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C24H22O/c1-17-11-10-16-20-21(18-12-6-4-7-13-18)23(19-14-8-5-9-15-19)25-24(2,3)22(17)20/h4-16H,1-3H3
InChIKeyMDBDHIRVKJCGJX-UHFFFAOYSA-N
MW326.44 g/mol
LogP6.18
Rot. Bonds2

About 1,1,8-trimethyl-3,4-diphenylisochromene

1,1,8-trimethyl-3,4-diphenylisochromene (PubChem CID 122214732) has the molecular formula C24H22O and a molecular weight of 326.44 g/mol. Its IUPAC name is 1,1,8-trimethyl-3,4-diphenylisochromene.

Molecular Properties

Compound Name1,1,8-trimethyl-3,4-diphenylisochromene
PubChem CID122214732
Molecular FormulaC24H22O
Molecular Weight326.44 g/mol
Exact Mass326.17
IUPAC Name1,1,8-trimethyl-3,4-diphenylisochromene
SMILESCc1cccc2c1C(C)(C)OC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C24H22O/c1-17-11-10-16-20-21(18-12-6-4-7-13-18)23(19-14-8-5-9-15-19)25-24(2,3)22(17)20/h4-16H,1-3H3
InChIKeyMDBDHIRVKJCGJX-UHFFFAOYSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,8-trimethyl-3,4-diphenylisochromene?
The IUPAC name of 1,1,8-trimethyl-3,4-diphenylisochromene (CID 122214732) is 1,1,8-trimethyl-3,4-diphenylisochromene.
What is the SMILES notation for 1,1,8-trimethyl-3,4-diphenylisochromene?
The canonical SMILES for 1,1,8-trimethyl-3,4-diphenylisochromene is Cc1cccc2c1C(C)(C)OC(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 1,1,8-trimethyl-3,4-diphenylisochromene?
The InChIKey is MDBDHIRVKJCGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O/c1-17-11-10-16-20-21(18-12-6-4-7-13-18)23(19-14-8-5-9-15-19)25-24(2,3)22(17)20/h4-16H,1-3H3.
What are the key properties of 1,1,8-trimethyl-3,4-diphenylisochromene?
1,1,8-trimethyl-3,4-diphenylisochromene has a molecular weight of 326.44 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8-trimethyl-3,4-diphenylisochromene is sourced from PubChem (CID 122214732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).