3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile

C26H23ClN2 — CID 23583445

IUPAC3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc2c(c1N1CCCCC1)CCc1ccccc1-2
InChIInChI=1S/C26H23ClN2/c27-20-11-8-19(9-12-20)23-16-24-21-7-3-2-6-18(21)10-13-22(24)26(25(23)17-28)29-14-4-1-5-15-29/h2-3,6-9,11-12,16H,1,4-5,10,13-15H2
InChIKeyCXOMONBJQTZPIZ-UHFFFAOYSA-N
MW398.94 g/mol
LogP6.63
Rot. Bonds2

About 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile

3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile (PubChem CID 23583445) has the molecular formula C26H23ClN2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile
PubChem CID23583445
Molecular FormulaC26H23ClN2
Molecular Weight398.94 g/mol
Exact Mass398.15
IUPAC Name3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc2c(c1N1CCCCC1)CCc1ccccc1-2
InChIInChI=1S/C26H23ClN2/c27-20-11-8-19(9-12-20)23-16-24-21-7-3-2-6-18(21)10-13-22(24)26(25(23)17-28)29-14-4-1-5-15-29/h2-3,6-9,11-12,16H,1,4-5,10,13-15H2
InChIKeyCXOMONBJQTZPIZ-UHFFFAOYSA-N
XLogP6.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-piperidin-1-yl-3-pyridin-2-yl-9,10-dihydrophenanthrene-2-carbonitrile
CID 72697177
4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
CID 11711116
3,4-bis(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-9,10-dihydrophenanthrene-2-carbonitrile
CID 23583444
2-(4-chlorophenyl)benzonitrile;hydrochloride
CID 175053913
12-(3,4-dihydro-1H-isoquinolin-2-yl)pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene-11-carbonitrile
CID 102081518
4-(4-chlorophenyl)-2-phenyl-5,6-dihydrobenzo[h]quinoline
CID 3736312
9,10-dihydrophenanthrene-2-carbonitrile
CID 141332736
4,6-diphenyl-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 11099418
1-[4-(2-chlorophenyl)phenyl]piperidine
CID 175206648
1,3-dioxo-7-phenyl-4-pyrrolidin-1-ylisoindole-5-carbonitrile
CID 102031514
4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
CID 63511425
4-piperidin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 56950109

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile (CID 23583445) is 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)cc2c(c1N1CCCCC1)CCc1ccccc1-2.
What is the InChIKey of 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile?
The InChIKey is CXOMONBJQTZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2/c27-20-11-8-19(9-12-20)23-16-24-21-7-3-2-6-18(21)10-13-22(24)26(25(23)17-28)29-14-4-1-5-15-29/h2-3,6-9,11-12,16H,1,4-5,10,13-15H2.
What are the key properties of 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile?
3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile has a molecular weight of 398.94 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile is sourced from PubChem (CID 23583445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).