1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane

C40H29P — CID 160688990

IUPAC1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
SMILESCc1cc(-c2ccc3ccc4cccc5ccc2c3c45)c(C)cc1-c1ccc2ccc3cccc4ccc1c2c34.P
InChIInChI=1S/C40H26.H3P/c1-23-21-36(32-18-14-30-12-10-26-6-4-8-28-16-20-34(32)40(30)38(26)28)24(2)22-35(23)31-17-13-29-11-9-25-5-3-7-27-15-19-33(31)39(29)37(25)27;/h3-22H,1-2H3;1H3
InChIKeyRPDXFVHTCBLIEW-UHFFFAOYSA-N
MW540.65 g/mol
LogP11.49
Rot. Bonds2

About 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane

1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane (PubChem CID 160688990) has the molecular formula C40H29P and a molecular weight of 540.65 g/mol. Its IUPAC name is 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane.

Molecular Properties

Compound Name1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
PubChem CID160688990
Molecular FormulaC40H29P
Molecular Weight540.65 g/mol
Exact Mass540.20
IUPAC Name1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
SMILESCc1cc(-c2ccc3ccc4cccc5ccc2c3c45)c(C)cc1-c1ccc2ccc3cccc4ccc1c2c34.P
InChIInChI=1S/C40H26.H3P/c1-23-21-36(32-18-14-30-12-10-26-6-4-8-28-16-20-34(32)40(30)38(26)28)24(2)22-35(23)31-17-13-29-11-9-25-5-3-7-27-15-19-33(31)39(29)37(25)27;/h3-22H,1-2H3;1H3
InChIKeyRPDXFVHTCBLIEW-UHFFFAOYSA-N
XLogP11.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,8-di(pyren-1-yl)pyrene
CID 58915622
1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene
CID 132596245
1-[4-(6,7-dimethyl-9H-phenalen-1-yl)-2,5-dimethylphenyl]pyrene
CID 145421663
1-pyren-4-ylpyrene
CID 71343129
3-methyl-1,6-dinaphthalen-1-ylpyrene
CID 142716789
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
1,2-dimethylpyrene;ethane
CID 143986089
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
pyrene;1,3-xylene
CID 174892551
1-(8-bromonaphthalen-1-yl)pyrene
CID 102029905

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane?
The IUPAC name of 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane (CID 160688990) is 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane.
What is the SMILES notation for 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane?
The canonical SMILES for 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane is Cc1cc(-c2ccc3ccc4cccc5ccc2c3c45)c(C)cc1-c1ccc2ccc3cccc4ccc1c2c34.P.
What is the InChIKey of 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane?
The InChIKey is RPDXFVHTCBLIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26.H3P/c1-23-21-36(32-18-14-30-12-10-26-6-4-8-28-16-20-34(32)40(30)38(26)28)24(2)22-35(23)31-17-13-29-11-9-25-5-3-7-27-15-19-33(31)39(29)37(25)27;/h3-22H,1-2H3;1H3.
What are the key properties of 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane?
1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane has a molecular weight of 540.65 g/mol, XLogP of 11.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane is sourced from PubChem (CID 160688990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).