2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene

C49H34 — CID 123442810

IUPAC2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
SMILESCc1cc(-c2cccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c2)ccc1-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C49H34/c1-33-29-41(25-27-43(33)42-26-28-48-46-19-6-5-17-44(46)45-18-7-8-20-47(45)49(48)32-42)40-16-10-15-39(31-40)38-14-9-13-37(30-38)36-23-21-35(22-24-36)34-11-3-2-4-12-34/h2-32H,1H3
InChIKeyGDNNFAIJTFJEJW-UHFFFAOYSA-N
MW622.81 g/mol
LogP13.79
Rot. Bonds5

About 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene

2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene (PubChem CID 123442810) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene.

Molecular Properties

Compound Name2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
PubChem CID123442810
Molecular FormulaC49H34
Molecular Weight622.81 g/mol
Exact Mass622.27
IUPAC Name2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
SMILESCc1cc(-c2cccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c2)ccc1-c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C49H34/c1-33-29-41(25-27-43(33)42-26-28-48-46-19-6-5-17-44(46)45-18-7-8-20-47(45)49(48)32-42)40-16-10-15-39(31-40)38-14-9-13-37(30-38)36-23-21-35(22-24-36)34-11-3-2-4-12-34/h2-32H,1H3
InChIKeyGDNNFAIJTFJEJW-UHFFFAOYSA-N
XLogP13.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 513.79
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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Related Compounds

2,11-bis(4-methylphenyl)-6-phenyltriphenylene;2,6-bis[3-(3-phenylphenyl)phenyl]triphenylene;2,7-bis[2-(2-phenylphenyl)phenyl]triphenylene;2,11-bis[2-(3-phenylphenyl)phenyl]triphenylene;2,3,6,11-tetrakis(2-methylphenyl)-7,10-bis(2-methyl-4-phenylphenyl)triphenylene;2,6,10-tris(3-phenylphenyl)triphenylene
CID 160949121
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501319
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
1-[3-methyl-4-[2-methyl-4-[3-methyl-4-[2-methyl-4-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-3,5-diphenylbenzene
CID 58881209
2-[3-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]triphenylene
CID 144803354
2-methyl-1-phenyl-4-(2-phenylphenyl)benzene
CID 59171665
2,7-bis(9,10-diphenylanthracen-2-yl)triphenylene;2-[9,10-bis(4-phenylphenyl)anthracen-2-yl]triphenylene;2-[4-(9,10-diphenylanthracen-2-yl)naphthalen-1-yl]triphenylene;2-[4-[4-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]triphenylene;bis(2-(9,10-diphenylanthracen-2-yl)triphenylene)
CID 158141670
2-methyl-4-phenyl-1-(3-propan-2-ylphenyl)benzene
CID 163504476
2-methyl-1,3-bis(2-methyl-4-phenylphenyl)benzene
CID 162497500
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
CID 59841979

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene?
The IUPAC name of 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene (CID 123442810) is 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene.
What is the SMILES notation for 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene?
The canonical SMILES for 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene is Cc1cc(-c2cccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c2)ccc1-c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene?
The InChIKey is GDNNFAIJTFJEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34/c1-33-29-41(25-27-43(33)42-26-28-48-46-19-6-5-17-44(46)45-18-7-8-20-47(45)49(48)32-42)40-16-10-15-39(31-40)38-14-9-13-37(30-38)36-23-21-35(22-24-36)34-11-3-2-4-12-34/h2-32H,1H3.
What are the key properties of 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene?
2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene has a molecular weight of 622.81 g/mol, XLogP of 13.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene is sourced from PubChem (CID 123442810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).