1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene

C41H28 — CID 123596512

IUPAC1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene
SMILESCc1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccc3cc(-c4ccccc4)cc4ccc1c2c43
InChIInChI=1S/C41H28/c1-27-21-39(36-25-34(29-13-7-3-8-14-29)24-35(26-36)30-15-9-4-10-16-30)38-20-18-32-23-33(28-11-5-2-6-12-28)22-31-17-19-37(27)41(38)40(31)32/h2-26H,1H3
InChIKeyILBWZMQLPWDPOV-UHFFFAOYSA-N
MW520.68 g/mol
LogP11.56
Rot. Bonds4

About 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene

1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene (PubChem CID 123596512) has the molecular formula C41H28 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene.

Molecular Properties

Compound Name1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene
PubChem CID123596512
Molecular FormulaC41H28
Molecular Weight520.68 g/mol
Exact Mass520.22
IUPAC Name1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene
SMILESCc1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccc3cc(-c4ccccc4)cc4ccc1c2c43
InChIInChI=1S/C41H28/c1-27-21-39(36-25-34(29-13-7-3-8-14-29)24-35(26-36)30-15-9-4-10-16-30)38-20-18-32-23-33(28-11-5-2-6-12-28)22-31-17-19-37(27)41(38)40(31)32/h2-26H,1H3
InChIKeyILBWZMQLPWDPOV-UHFFFAOYSA-N
XLogP11.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 511.56
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

4-(7-phenyl-3-pyridin-4-ylpyren-1-yl)pyridine
CID 58028964
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
1,6-dinaphthalen-2-yl-3,8-bis(3-phenylphenyl)pyrene
CID 59391099
12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
CID 3654303
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
2-[4-[7-phenyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028909
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane
CID 59391113
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene?
The IUPAC name of 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene (CID 123596512) is 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene.
What is the SMILES notation for 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene?
The canonical SMILES for 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene is Cc1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccc3cc(-c4ccccc4)cc4ccc1c2c43.
What is the InChIKey of 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene?
The InChIKey is ILBWZMQLPWDPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28/c1-27-21-39(36-25-34(29-13-7-3-8-14-29)24-35(26-36)30-15-9-4-10-16-30)38-20-18-32-23-33(28-11-5-2-6-12-28)22-31-17-19-37(27)41(38)40(31)32/h2-26H,1H3.
What are the key properties of 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene?
1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene has a molecular weight of 520.68 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene is sourced from PubChem (CID 123596512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).