(4-methylphenyl)-phenyl-pyren-1-ylphosphane

C29H21P — CID 101061260

IUPAC(4-methylphenyl)-phenyl-pyren-1-ylphosphane
SMILESCc1ccc(P(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C29H21P/c1-20-10-16-25(17-11-20)30(24-8-3-2-4-9-24)27-19-15-23-13-12-21-6-5-7-22-14-18-26(27)29(23)28(21)22/h2-19H,1H3
InChIKeyKRWUHQYNQNYGQY-UHFFFAOYSA-N
MW400.46 g/mol
LogP6.65
Rot. Bonds3

About (4-methylphenyl)-phenyl-pyren-1-ylphosphane

(4-methylphenyl)-phenyl-pyren-1-ylphosphane (PubChem CID 101061260) has the molecular formula C29H21P and a molecular weight of 400.46 g/mol. Its IUPAC name is (4-methylphenyl)-phenyl-pyren-1-ylphosphane.

Molecular Properties

Compound Name(4-methylphenyl)-phenyl-pyren-1-ylphosphane
PubChem CID101061260
Molecular FormulaC29H21P
Molecular Weight400.46 g/mol
Exact Mass400.14
IUPAC Name(4-methylphenyl)-phenyl-pyren-1-ylphosphane
SMILESCc1ccc(P(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C29H21P/c1-20-10-16-25(17-11-20)30(24-8-3-2-4-9-24)27-19-15-23-13-12-21-6-5-7-22-14-18-26(27)29(23)28(21)22/h2-19H,1H3
InChIKeyKRWUHQYNQNYGQY-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 56.65
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

perylen-3-yl(diphenyl)phosphane
CID 91193138
[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;ruthenium;dihydrobromide
CID 173284385
[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;ruthenium(2+);dichloride
CID 173032958
(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825
silver;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;nitrate
CID 11457162
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;1-methyl-4-propan-2-ylbenzene;ruthenium;dihydrochloride
CID 176507684
tetrasilver;benzo[e]pyrene;1,4-xylene;tetraperchlorate
CID 139136663
hexahelicen-3-yl(diphenyl)phosphane
CID 11730940
[4-(3-methoxyphenanthren-4-yl)phenanthren-3-yl]-diphenylphosphane
CID 11006296
5-diphenylphosphanylphenanthrene-4-thiol
CID 118404150
methanamine;1-methyl-4-phenylbenzene;1-methylpyrene;propane
CID 143743290
[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 21335175

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-phenyl-pyren-1-ylphosphane?
The IUPAC name of (4-methylphenyl)-phenyl-pyren-1-ylphosphane (CID 101061260) is (4-methylphenyl)-phenyl-pyren-1-ylphosphane.
What is the SMILES notation for (4-methylphenyl)-phenyl-pyren-1-ylphosphane?
The canonical SMILES for (4-methylphenyl)-phenyl-pyren-1-ylphosphane is Cc1ccc(P(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of (4-methylphenyl)-phenyl-pyren-1-ylphosphane?
The InChIKey is KRWUHQYNQNYGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21P/c1-20-10-16-25(17-11-20)30(24-8-3-2-4-9-24)27-19-15-23-13-12-21-6-5-7-22-14-18-26(27)29(23)28(21)22/h2-19H,1H3.
What are the key properties of (4-methylphenyl)-phenyl-pyren-1-ylphosphane?
(4-methylphenyl)-phenyl-pyren-1-ylphosphane has a molecular weight of 400.46 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-phenyl-pyren-1-ylphosphane is sourced from PubChem (CID 101061260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).