2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene

C42H30 — CID 160595993

IUPAC2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3)c2)cc1
InChIInChI=1S/C42H30/c1-27-6-10-29(11-7-27)38-24-39(30-12-8-28(2)9-13-30)26-40(25-38)32-16-14-31(15-17-32)37-22-35-20-18-33-4-3-5-34-19-21-36(23-37)42(35)41(33)34/h3-26H,1-2H3
InChIKeyJDTPXXDBQAWFQR-UHFFFAOYSA-N
MW534.70 g/mol
LogP11.87
Rot. Bonds4

About 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene

2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene (PubChem CID 160595993) has the molecular formula C42H30 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene.

Molecular Properties

Compound Name2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene
PubChem CID160595993
Molecular FormulaC42H30
Molecular Weight534.70 g/mol
Exact Mass534.23
IUPAC Name2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3)c2)cc1
InChIInChI=1S/C42H30/c1-27-6-10-29(11-7-27)38-24-39(30-12-8-28(2)9-13-30)26-40(25-38)32-16-14-31(15-17-32)37-22-35-20-18-33-4-3-5-34-19-21-36(23-37)42(35)41(33)34/h3-26H,1-2H3
InChIKeyJDTPXXDBQAWFQR-UHFFFAOYSA-N
XLogP11.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 511.87
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-(4-pyren-2-ylphenyl)pyrene
CID 140856020
N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine
CID 90168379
2-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]naphthalene
CID 156673302
3-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 90397301
pyrene;1,3-xylene
CID 174892551
2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene
CID 140639494
2-methyl-6-[3-(6-methylnaphthalen-2-yl)phenyl]naphthalene
CID 58943209
ethane;1,3,5-tris(4-methylphenyl)benzene
CID 91508266
1-methyl-3,5-bis[3-(4-methylphenyl)phenyl]benzene
CID 59552733
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
1-methyl-3-[3-methyl-5-(4-methylphenyl)phenyl]-5-(4-methylphenyl)benzene
CID 58892368
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene?
The IUPAC name of 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene (CID 160595993) is 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene.
What is the SMILES notation for 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene?
The canonical SMILES for 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene is Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3)c2)cc1.
What is the InChIKey of 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene?
The InChIKey is JDTPXXDBQAWFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30/c1-27-6-10-29(11-7-27)38-24-39(30-12-8-28(2)9-13-30)26-40(25-38)32-16-14-31(15-17-32)37-22-35-20-18-33-4-3-5-34-19-21-36(23-37)42(35)41(33)34/h3-26H,1-2H3.
What are the key properties of 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene?
2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene has a molecular weight of 534.70 g/mol, XLogP of 11.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene is sourced from PubChem (CID 160595993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).