5-(2-methylphenyl)-6,11,12-triphenyltetracene

C43H30 — CID 59307472

IUPAC5-(2-methylphenyl)-6,11,12-triphenyltetracene
SMILESCc1ccccc1-c1c2ccccc2c(-c2ccccc2)c2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12
InChIInChI=1S/C43H30/c1-29-17-11-12-24-33(29)41-37-28-16-15-27-36(37)39(31-20-7-3-8-21-31)42-38(30-18-5-2-6-19-30)34-25-13-14-26-35(34)40(43(41)42)32-22-9-4-10-23-32/h2-28H,1H3
InChIKeyILXFMRVODPTIKF-UHFFFAOYSA-N
MW546.71 g/mol
LogP12.12
Rot. Bonds4

About 5-(2-methylphenyl)-6,11,12-triphenyltetracene

5-(2-methylphenyl)-6,11,12-triphenyltetracene (PubChem CID 59307472) has the molecular formula C43H30 and a molecular weight of 546.71 g/mol. Its IUPAC name is 5-(2-methylphenyl)-6,11,12-triphenyltetracene.

Molecular Properties

Compound Name5-(2-methylphenyl)-6,11,12-triphenyltetracene
PubChem CID59307472
Molecular FormulaC43H30
Molecular Weight546.71 g/mol
Exact Mass546.23
IUPAC Name5-(2-methylphenyl)-6,11,12-triphenyltetracene
SMILESCc1ccccc1-c1c2ccccc2c(-c2ccccc2)c2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12
InChIInChI=1S/C43H30/c1-29-17-11-12-24-33(29)41-37-28-16-15-27-36(37)39(31-20-7-3-8-21-31)42-38(30-18-5-2-6-19-30)34-25-13-14-26-35(34)40(43(41)42)32-22-9-4-10-23-32/h2-28H,1H3
InChIKeyILXFMRVODPTIKF-UHFFFAOYSA-N
XLogP12.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 512.12
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 5-(2-methylphenyl)-6,11,12-triphenyltetracene?
The IUPAC name of 5-(2-methylphenyl)-6,11,12-triphenyltetracene (CID 59307472) is 5-(2-methylphenyl)-6,11,12-triphenyltetracene.
What is the SMILES notation for 5-(2-methylphenyl)-6,11,12-triphenyltetracene?
The canonical SMILES for 5-(2-methylphenyl)-6,11,12-triphenyltetracene is Cc1ccccc1-c1c2ccccc2c(-c2ccccc2)c2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12.
What is the InChIKey of 5-(2-methylphenyl)-6,11,12-triphenyltetracene?
The InChIKey is ILXFMRVODPTIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30/c1-29-17-11-12-24-33(29)41-37-28-16-15-27-36(37)39(31-20-7-3-8-21-31)42-38(30-18-5-2-6-19-30)34-25-13-14-26-35(34)40(43(41)42)32-22-9-4-10-23-32/h2-28H,1H3.
What are the key properties of 5-(2-methylphenyl)-6,11,12-triphenyltetracene?
5-(2-methylphenyl)-6,11,12-triphenyltetracene has a molecular weight of 546.71 g/mol, XLogP of 12.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-6,11,12-triphenyltetracene is sourced from PubChem (CID 59307472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).