[7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol

C38H24O2 — CID 118243019

IUPAC[7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cc2ccc3ccc4c(C(O)c5ccccc5)cc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C38H24O2/c39-37(23-7-3-1-4-8-23)29-19-25-13-11-22-16-18-28-30(38(40)24-9-5-2-6-10-24)20-26-14-12-21-15-17-27(29)35-31(21)34(26)36(28)32(22)33(25)35/h1-20,37-40H
InChIKeyKLZVQEQFTBANCS-UHFFFAOYSA-N
MW512.61 g/mol
LogP9.08
Rot. Bonds4

About [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol

[7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol (PubChem CID 118243019) has the molecular formula C38H24O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol.

Molecular Properties

Compound Name[7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol
PubChem CID118243019
Molecular FormulaC38H24O2
Molecular Weight512.61 g/mol
Exact Mass512.18
IUPAC Name[7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cc2ccc3ccc4c(C(O)c5ccccc5)cc5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C38H24O2/c39-37(23-7-3-1-4-8-23)29-19-25-13-11-22-16-18-28-30(38(40)24-9-5-2-6-10-24)20-26-14-12-21-15-17-27(29)35-31(21)34(26)36(28)32(22)33(25)35/h1-20,37-40H
InChIKeyKLZVQEQFTBANCS-UHFFFAOYSA-N
XLogP9.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

phenyl(pyren-4-yl)methanol
CID 10733609
(R)-[2-[(S)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542463
6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol
CID 118511015
(3-methoxyphenyl)-phenanthren-9-ylmethanol
CID 72942494
(R)-acenaphthylen-5-yl(phenyl)methanol
CID 95363858
[4-[hydroxy(phenyl)methyl]-2,5-diphenylphenyl]-phenylmethanol
CID 101169550
(S)-[3-[(R)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542470
benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol
CID 161492074
(2,5-dichlorothiophen-3-yl)-phenylmethanol
CID 61082614
anthracen-2-yl(phenyl)methanol
CID 15685338
1-[2-[(R)-hydroxy(phenyl)methyl]naphthalen-1-yl]naphthalen-2-ol
CID 56925391
(2,4-dichloropyrimidin-5-yl)-phenylmethanol
CID 15053973

Frequently Asked Questions

What is the IUPAC name of [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol?
The IUPAC name of [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol (CID 118243019) is [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol.
What is the SMILES notation for [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol?
The canonical SMILES for [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol is OC(c1ccccc1)c1cc2ccc3ccc4c(C(O)c5ccccc5)cc5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol?
The InChIKey is KLZVQEQFTBANCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24O2/c39-37(23-7-3-1-4-8-23)29-19-25-13-11-22-16-18-28-30(38(40)24-9-5-2-6-10-24)20-26-14-12-21-15-17-27(29)35-31(21)34(26)36(28)32(22)33(25)35/h1-20,37-40H.
What are the key properties of [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol?
[7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol has a molecular weight of 512.61 g/mol, XLogP of 9.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol is sourced from PubChem (CID 118243019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).