2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene

C55H36 — CID 59841979

IUPAC2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
SMILESCc1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c1
InChIInChI=1S/C55H36/c1-35-30-42(38-22-18-36(19-23-38)40-26-28-52-48-14-4-2-10-44(48)46-12-6-8-16-50(46)54(52)33-40)32-43(31-35)39-24-20-37(21-25-39)41-27-29-53-49-15-5-3-11-45(49)47-13-7-9-17-51(47)55(53)34-41/h2-34H,1H3
InChIKeyYQIQBJWWBFCNRA-UHFFFAOYSA-N
MW696.89 g/mol
LogP15.58
Rot. Bonds4

About 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene

2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene (PubChem CID 59841979) has the molecular formula C55H36 and a molecular weight of 696.89 g/mol. Its IUPAC name is 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene.

Molecular Properties

Compound Name2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
PubChem CID59841979
Molecular FormulaC55H36
Molecular Weight696.89 g/mol
Exact Mass696.28
IUPAC Name2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
SMILESCc1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c1
InChIInChI=1S/C55H36/c1-35-30-42(38-22-18-36(19-23-38)40-26-28-52-48-14-4-2-10-44(48)46-12-6-8-16-50(46)54(52)33-40)32-43(31-35)39-24-20-37(21-25-39)41-27-29-53-49-15-5-3-11-45(49)47-13-7-9-17-51(47)55(53)34-41/h2-34H,1H3
InChIKeyYQIQBJWWBFCNRA-UHFFFAOYSA-N
XLogP15.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 515.58
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 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene?
The IUPAC name of 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene (CID 59841979) is 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene.
What is the SMILES notation for 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene?
The canonical SMILES for 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene is Cc1cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c1.
What is the InChIKey of 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene?
The InChIKey is YQIQBJWWBFCNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36/c1-35-30-42(38-22-18-36(19-23-38)40-26-28-52-48-14-4-2-10-44(48)46-12-6-8-16-50(46)54(52)33-40)32-43(31-35)39-24-20-37(21-25-39)41-27-29-53-49-15-5-3-11-45(49)47-13-7-9-17-51(47)55(53)34-41/h2-34H,1H3.
What are the key properties of 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene?
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene has a molecular weight of 696.89 g/mol, XLogP of 15.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene is sourced from PubChem (CID 59841979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).