1,5,12-trimethyltriphenylene

C21H18 — CID 102264978

IUPAC1,5,12-trimethyltriphenylene
SMILESCc1cccc2c3cccc(C)c3c3c(C)cccc3c12
InChIInChI=1S/C21H18/c1-13-7-4-10-16-17-11-5-8-14(2)20(17)21-15(3)9-6-12-18(21)19(13)16/h4-12H,1-3H3
InChIKeyQRHOVPNVZORZDH-UHFFFAOYSA-N
MW270.38 g/mol
LogP6.07
Rot. Bonds

About 1,5,12-trimethyltriphenylene

1,5,12-trimethyltriphenylene (PubChem CID 102264978) has the molecular formula C21H18 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1,5,12-trimethyltriphenylene.

Molecular Properties

Compound Name1,5,12-trimethyltriphenylene
PubChem CID102264978
Molecular FormulaC21H18
Molecular Weight270.38 g/mol
Exact Mass270.14
IUPAC Name1,5,12-trimethyltriphenylene
SMILESCc1cccc2c3cccc(C)c3c3c(C)cccc3c12
InChIInChI=1S/C21H18/c1-13-7-4-10-16-17-11-5-8-14(2)20(17)21-15(3)9-6-12-18(21)19(13)16/h4-12H,1-3H3
InChIKeyQRHOVPNVZORZDH-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.38
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,12-trimethyltriphenylene?
The IUPAC name of 1,5,12-trimethyltriphenylene (CID 102264978) is 1,5,12-trimethyltriphenylene.
What is the SMILES notation for 1,5,12-trimethyltriphenylene?
The canonical SMILES for 1,5,12-trimethyltriphenylene is Cc1cccc2c3cccc(C)c3c3c(C)cccc3c12.
What is the InChIKey of 1,5,12-trimethyltriphenylene?
The InChIKey is QRHOVPNVZORZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18/c1-13-7-4-10-16-17-11-5-8-14(2)20(17)21-15(3)9-6-12-18(21)19(13)16/h4-12H,1-3H3.
What are the key properties of 1,5,12-trimethyltriphenylene?
1,5,12-trimethyltriphenylene has a molecular weight of 270.38 g/mol, XLogP of 6.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,12-trimethyltriphenylene is sourced from PubChem (CID 102264978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).