(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene

C63H40O4 — CID 159155150

IUPAC(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene
SMILESCOc1ccccc1C(=O)c1ccc2ccc3cccc4ccc1c2c34.O=C(c1ccccc1O)c1ccc2ccc3cccc4ccc1c2c34.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C24H16O2.C23H14O2.C16H10/c1-26-21-8-3-2-7-20(21)24(25)19-14-12-17-10-9-15-5-4-6-16-11-13-18(19)23(17)22(15)16;24-20-7-2-1-6-19(20)23(25)18-13-11-16-9-8-14-4-3-5-15-10-12-17(18)22(16)21(14)15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h2-14H,1H3;1-13,24H;1-10H
InChIKeyKJUIARWJFFCNHC-UHFFFAOYSA-N
MW861.01 g/mol
LogP15.93
Rot. Bonds5

About (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene

(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene (PubChem CID 159155150) has the molecular formula C63H40O4 and a molecular weight of 861.01 g/mol. Its IUPAC name is (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene.

Molecular Properties

Compound Name(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene
PubChem CID159155150
Molecular FormulaC63H40O4
Molecular Weight861.01 g/mol
Exact Mass860.29
IUPAC Name(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene
SMILESCOc1ccccc1C(=O)c1ccc2ccc3cccc4ccc1c2c34.O=C(c1ccccc1O)c1ccc2ccc3cccc4ccc1c2c34.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C24H16O2.C23H14O2.C16H10/c1-26-21-8-3-2-7-20(21)24(25)19-14-12-17-10-9-15-5-4-6-16-11-13-18(19)23(17)22(15)16;24-20-7-2-1-6-19(20)23(25)18-13-11-16-9-8-14-4-3-5-15-10-12-17(18)22(16)21(14)15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h2-14H,1H3;1-13,24H;1-10H
InChIKeyKJUIARWJFFCNHC-UHFFFAOYSA-N
XLogP15.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.01
LogP ≤ 515.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
CID 15505944
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
(4-methoxyphenyl)-pyren-1-ylmethanone
CID 23069494
(2-hydroxy-3-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 67681144
methylphosphane;methyl pyrene-1-carboxylate
CID 174549846
(2-oxo-2-pyren-1-ylethyl) 2-hydroxybenzoate
CID 102132611
2-bromo-1-pyren-1-ylpropan-1-one
CID 87512368
2,3-dihydroxy-6-methyl-5-(pyrene-1-carbonyl)cyclohepta-2,4,6-trien-1-one
CID 155565217
(2-hydroxyphenyl)-[6-(4-propoxyphenyl)pyren-1-yl]methanone
CID 138605781
(2-methoxyphenyl)-quinolin-8-ylmethanone
CID 81215631
(2-hydroxyphenyl)-[6-(2-phenylphenyl)pyren-1-yl]methanone;(2-hydroxyphenyl)-[6-(4-phenylphenyl)pyren-1-yl]methanone;(2-hydroxyphenyl)-(8-phenylpyren-1-yl)methanone
CID 161318732
1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
CID 141317727

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene?
The IUPAC name of (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene (CID 159155150) is (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene.
What is the SMILES notation for (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene?
The canonical SMILES for (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene is COc1ccccc1C(=O)c1ccc2ccc3cccc4ccc1c2c34.O=C(c1ccccc1O)c1ccc2ccc3cccc4ccc1c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene?
The InChIKey is KJUIARWJFFCNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O2.C23H14O2.C16H10/c1-26-21-8-3-2-7-20(21)24(25)19-14-12-17-10-9-15-5-4-6-16-11-13-18(19)23(17)22(15)16;24-20-7-2-1-6-19(20)23(25)18-13-11-16-9-8-14-4-3-5-15-10-12-17(18)22(16)21(14)15;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h2-14H,1H3;1-13,24H;1-10H.
What are the key properties of (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene?
(2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene has a molecular weight of 861.01 g/mol, XLogP of 15.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-pyren-1-ylmethanone;(2-methoxyphenyl)-pyren-1-ylmethanone;pyrene is sourced from PubChem (CID 159155150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).