2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol

C44H45NO2 — CID 174262968

IUPAC2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol
SMILESCCCCC1(CCCC)CCc2c(ccc3c2c(OCc2ccccc2C#N)cc2ccccc23)C1.Oc1cccc2ccccc12
InChIInChI=1S/C34H37NO.C10H8O/c1-3-5-18-34(19-6-4-2)20-17-30-26(22-34)15-16-31-29-14-10-9-11-25(29)21-32(33(30)31)36-24-28-13-8-7-12-27(28)23-35;11-10-7-3-5-8-4-1-2-6-9(8)10/h7-16,21H,3-6,17-20,22,24H2,1-2H3;1-7,11H
InChIKeyBNZZCUBFTJVREK-UHFFFAOYSA-N
MW619.85 g/mol
LogP11.84
Rot. Bonds9

About 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol

2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol (PubChem CID 174262968) has the molecular formula C44H45NO2 and a molecular weight of 619.85 g/mol. Its IUPAC name is 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol.

Molecular Properties

Compound Name2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol
PubChem CID174262968
Molecular FormulaC44H45NO2
Molecular Weight619.85 g/mol
Exact Mass619.35
IUPAC Name2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol
SMILESCCCCC1(CCCC)CCc2c(ccc3c2c(OCc2ccccc2C#N)cc2ccccc23)C1.Oc1cccc2ccccc12
InChIInChI=1S/C34H37NO.C10H8O/c1-3-5-18-34(19-6-4-2)20-17-30-26(22-34)15-16-31-29-14-10-9-11-25(29)21-32(33(30)31)36-24-28-13-8-7-12-27(28)23-35;11-10-7-3-5-8-4-1-2-6-9(8)10/h7-16,21H,3-6,17-20,22,24H2,1-2H3;1-7,11H
InChIKeyBNZZCUBFTJVREK-UHFFFAOYSA-N
XLogP11.84
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxymethyl]benzonitrile
CID 18695678
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[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
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CID 126110857
2-[(4-methyl-1,3-thiazol-2-yl)oxymethyl]benzonitrile
CID 126954643
2-[[2-amino-5-(dimethylamino)phenoxy]methyl]benzonitrile
CID 79589430
phenanthrene-1,10-dicarbonitrile
CID 170458510
butane;naphthalen-1-ol
CID 142905950
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
6-pentoxynaphthalen-1-ol
CID 22144289
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 3331542

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol?
The IUPAC name of 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol (CID 174262968) is 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol.
What is the SMILES notation for 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol?
The canonical SMILES for 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol is CCCCC1(CCCC)CCc2c(ccc3c2c(OCc2ccccc2C#N)cc2ccccc23)C1.Oc1cccc2ccccc12.
What is the InChIKey of 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol?
The InChIKey is BNZZCUBFTJVREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO.C10H8O/c1-3-5-18-34(19-6-4-2)20-17-30-26(22-34)15-16-31-29-14-10-9-11-25(29)21-32(33(30)31)36-24-28-13-8-7-12-27(28)23-35;11-10-7-3-5-8-4-1-2-6-9(8)10/h7-16,21H,3-6,17-20,22,24H2,1-2H3;1-7,11H.
What are the key properties of 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol?
2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol has a molecular weight of 619.85 g/mol, XLogP of 11.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dibutyl-3,4-dihydro-1H-chrysen-5-yl)oxymethyl]benzonitrile;naphthalen-1-ol is sourced from PubChem (CID 174262968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).