ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile

C30H29NO — CID 145448475

IUPACethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile
SMILESCC.CC.Cc1cccc2c3cc(-c4cc(O)cc(C#N)c4)ccc3c3ccccc3c12
InChIInChI=1S/C26H17NO.2C2H6/c1-16-5-4-8-24-25-14-18(19-11-17(15-27)12-20(28)13-19)9-10-22(25)21-6-2-3-7-23(21)26(16)24;2*1-2/h2-14,28H,1H3;2*1-2H3
InChIKeyWOYREMPRBCOLQV-UHFFFAOYSA-N
MW419.57 g/mol
LogP8.75
Rot. Bonds1

About ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile

ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile (PubChem CID 145448475) has the molecular formula C30H29NO and a molecular weight of 419.57 g/mol. Its IUPAC name is ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile.

Molecular Properties

Compound Nameethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile
PubChem CID145448475
Molecular FormulaC30H29NO
Molecular Weight419.57 g/mol
Exact Mass419.22
IUPAC Nameethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile
SMILESCC.CC.Cc1cccc2c3cc(-c4cc(O)cc(C#N)c4)ccc3c3ccccc3c12
InChIInChI=1S/C26H17NO.2C2H6/c1-16-5-4-8-24-25-14-18(19-11-17(15-27)12-20(28)13-19)9-10-22(25)21-6-2-3-7-23(21)26(16)24;2*1-2/h2-14,28H,1H3;2*1-2H3
InChIKeyWOYREMPRBCOLQV-UHFFFAOYSA-N
XLogP8.75
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5-(3-methylphenyl)benzonitrile
CID 53219821
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-triphenylen-2-ylbenzonitrile
CID 137468913
3-(3-hydroxy-5-methylphenyl)benzonitrile
CID 53218798
3-hydroxy-5-(3-methylsulfanylphenyl)benzonitrile
CID 53219995
3-(4-fluorophenyl)-5-hydroxybenzonitrile
CID 53219839
3-(4-ethylphenyl)-5-hydroxybenzonitrile
CID 53219864
5-(4-methylphenyl)rubicene
CID 71421562
(7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate
CID 175081302
5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
CID 126542126
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
(10-hydroxy-1-methyl-6-phenylphenanthren-9-yl) hydrogen carbonate
CID 175082888
ethane;2-(3-methylphenyl)triphenylene
CID 90881937

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile?
The IUPAC name of ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile (CID 145448475) is ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile.
What is the SMILES notation for ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile?
The canonical SMILES for ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile is CC.CC.Cc1cccc2c3cc(-c4cc(O)cc(C#N)c4)ccc3c3ccccc3c12.
What is the InChIKey of ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile?
The InChIKey is WOYREMPRBCOLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO.2C2H6/c1-16-5-4-8-24-25-14-18(19-11-17(15-27)12-20(28)13-19)9-10-22(25)21-6-2-3-7-23(21)26(16)24;2*1-2/h2-14,28H,1H3;2*1-2H3.
What are the key properties of ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile?
ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile has a molecular weight of 419.57 g/mol, XLogP of 8.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile is sourced from PubChem (CID 145448475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).