3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile

C29H19NO — CID 101362889

IUPAC3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile
SMILESN#Cc1c(O)cc(-c2ccc3c(ccc4ccccc43)c2)c2c1-c1ccccc1CC2
InChIInChI=1S/C29H19NO/c30-17-27-28(31)16-26(25-14-11-19-6-2-4-8-24(19)29(25)27)21-12-13-23-20(15-21)10-9-18-5-1-3-7-22(18)23/h1-10,12-13,15-16,31H,11,14H2
InChIKeyILAYXPJXAYBDCM-UHFFFAOYSA-N
MW397.48 g/mol
LogP7.00
Rot. Bonds1

About 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile

3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile (PubChem CID 101362889) has the molecular formula C29H19NO and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile
PubChem CID101362889
Molecular FormulaC29H19NO
Molecular Weight397.48 g/mol
Exact Mass397.15
IUPAC Name3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile
SMILESN#Cc1c(O)cc(-c2ccc3c(ccc4ccccc43)c2)c2c1-c1ccccc1CC2
InChIInChI=1S/C29H19NO/c30-17-27-28(31)16-26(25-14-11-19-6-2-4-8-24(19)29(25)27)21-12-13-23-20(15-21)10-9-18-5-1-3-7-22(18)23/h1-10,12-13,15-16,31H,11,14H2
InChIKeyILAYXPJXAYBDCM-UHFFFAOYSA-N
XLogP7.00
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 57.00
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

1-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)naphthalen-2-ol
CID 137271237
6-[10-(7,8-dihydrobenzo[c]phenanthren-6-yl)anthracen-9-yl]-7,8-dihydrobenzo[c]phenanthrene
CID 144726294
2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 1132555
9,10-dihydrophenanthrene;phenanthrene
CID 159340402
2-methoxy-4-(3,4,5-trimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 2826301
3-amino-1-(4-fluorophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
CID 102084665
7,8-dihydrobenzo[c]phenanthren-6-ylboronic acid
CID 141414000
2,6-dinaphthalen-1-yl-9-phenanthren-2-ylanthracene
CID 143896786
7-naphthalen-2-yl-9-piperidin-1-yl-5,6-dihydrobenzo[f]quinoline-10-carbonitrile
CID 102290398
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile?
The IUPAC name of 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile (CID 101362889) is 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile.
What is the SMILES notation for 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile?
The canonical SMILES for 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile is N#Cc1c(O)cc(-c2ccc3c(ccc4ccccc43)c2)c2c1-c1ccccc1CC2.
What is the InChIKey of 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile?
The InChIKey is ILAYXPJXAYBDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19NO/c30-17-27-28(31)16-26(25-14-11-19-6-2-4-8-24(19)29(25)27)21-12-13-23-20(15-21)10-9-18-5-1-3-7-22(18)23/h1-10,12-13,15-16,31H,11,14H2.
What are the key properties of 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile?
3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile has a molecular weight of 397.48 g/mol, XLogP of 7.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-phenanthren-2-yl-9,10-dihydrophenanthrene-4-carbonitrile is sourced from PubChem (CID 101362889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).