(1S)-1,3-di(pyren-1-yl)propan-1-ol

C35H24O — CID 101123700

IUPAC(1S)-1,3-di(pyren-1-yl)propan-1-ol
SMILESO[C@@H](CCc1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C35H24O/c36-31(29-18-14-27-12-10-23-4-2-6-25-15-19-30(29)35(27)33(23)25)20-16-21-7-8-26-11-9-22-3-1-5-24-13-17-28(21)34(26)32(22)24/h1-15,17-19,31,36H,16,20H2/t31-/m0/s1
InChIKeyNCIDCOWTQOEXQQ-HKBQPEDESA-N
MW460.58 g/mol
LogP9.15
Rot. Bonds4

About (1S)-1,3-di(pyren-1-yl)propan-1-ol

(1S)-1,3-di(pyren-1-yl)propan-1-ol (PubChem CID 101123700) has the molecular formula C35H24O and a molecular weight of 460.58 g/mol. Its IUPAC name is (1S)-1,3-di(pyren-1-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1,3-di(pyren-1-yl)propan-1-ol
PubChem CID101123700
Molecular FormulaC35H24O
Molecular Weight460.58 g/mol
Exact Mass460.18
IUPAC Name(1S)-1,3-di(pyren-1-yl)propan-1-ol
SMILESO[C@@H](CCc1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C35H24O/c36-31(29-18-14-27-12-10-23-4-2-6-25-15-19-30(29)35(27)33(23)25)20-16-21-7-8-26-11-9-22-3-1-5-24-13-17-28(21)34(26)32(22)24/h1-15,17-19,31,36H,16,20H2/t31-/m0/s1
InChIKeyNCIDCOWTQOEXQQ-HKBQPEDESA-N
XLogP9.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1,3-di(pyren-1-yl)propan-1-ol?
The IUPAC name of (1S)-1,3-di(pyren-1-yl)propan-1-ol (CID 101123700) is (1S)-1,3-di(pyren-1-yl)propan-1-ol.
What is the SMILES notation for (1S)-1,3-di(pyren-1-yl)propan-1-ol?
The canonical SMILES for (1S)-1,3-di(pyren-1-yl)propan-1-ol is O[C@@H](CCc1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (1S)-1,3-di(pyren-1-yl)propan-1-ol?
The InChIKey is NCIDCOWTQOEXQQ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H24O/c36-31(29-18-14-27-12-10-23-4-2-6-25-15-19-30(29)35(27)33(23)25)20-16-21-7-8-26-11-9-22-3-1-5-24-13-17-28(21)34(26)32(22)24/h1-15,17-19,31,36H,16,20H2/t31-/m0/s1.
What are the key properties of (1S)-1,3-di(pyren-1-yl)propan-1-ol?
(1S)-1,3-di(pyren-1-yl)propan-1-ol has a molecular weight of 460.58 g/mol, XLogP of 9.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,3-di(pyren-1-yl)propan-1-ol is sourced from PubChem (CID 101123700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).