phenanthrene-1,10-dicarbonitrile

C16H8N2 — CID 170458510

IUPACphenanthrene-1,10-dicarbonitrile
SMILESN#Cc1cccc2c1c(C#N)cc1ccccc12
InChIInChI=1S/C16H8N2/c17-9-12-5-3-7-15-14-6-2-1-4-11(14)8-13(10-18)16(12)15/h1-8H
InChIKeySYIRVGFQPTZGEG-UHFFFAOYSA-N
MW228.25 g/mol
LogP3.74
Rot. Bonds

About phenanthrene-1,10-dicarbonitrile

phenanthrene-1,10-dicarbonitrile (PubChem CID 170458510) has the molecular formula C16H8N2 and a molecular weight of 228.25 g/mol. Its IUPAC name is phenanthrene-1,10-dicarbonitrile.

Molecular Properties

Compound Namephenanthrene-1,10-dicarbonitrile
PubChem CID170458510
Molecular FormulaC16H8N2
Molecular Weight228.25 g/mol
Exact Mass228.07
IUPAC Namephenanthrene-1,10-dicarbonitrile
SMILESN#Cc1cccc2c1c(C#N)cc1ccccc12
InChIInChI=1S/C16H8N2/c17-9-12-5-3-7-15-14-6-2-1-4-11(14)8-13(10-18)16(12)15/h1-8H
InChIKeySYIRVGFQPTZGEG-UHFFFAOYSA-N
XLogP3.74
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

anthracene-1-carbonitrile
CID 3036603
naphthalene-1-carbonitrile;sulfane
CID 175607355
naphthalene-2,3-dicarbonitrile
CID 601270
2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732
5-methylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4,6(16),7,9,11,13,15(34),17,19,21,23,25,27,29(33),30-heptadecaene-12-carbonitrile
CID 164933346
hexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-14,15-dicarbonitrile
CID 139436117
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
CID 102099148
nonacyclo[20.10.1.113,17.02,10.04,9.012,33.023,31.025,30.021,34]tetratriaconta-1(32),2,4,6,8,10,12(33),13,15,17(34),18,20,22,24,26,28,30-heptadecaene
CID 91927721
copper;naphthalene-1-carbonitrile;diformate
CID 175354271
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
undecacyclo[19.17.1.12,16.13,7.126,34.08,13.025,39.028,33.015,42.020,41.038,40]dotetraconta-1(39),2(41),3,5,7(42),8,10,12,14,16,18,20,22,24,26,28,30,32,34(40),35,37-henicosaene
CID 101161805

Frequently Asked Questions

What is the IUPAC name of phenanthrene-1,10-dicarbonitrile?
The IUPAC name of phenanthrene-1,10-dicarbonitrile (CID 170458510) is phenanthrene-1,10-dicarbonitrile.
What is the SMILES notation for phenanthrene-1,10-dicarbonitrile?
The canonical SMILES for phenanthrene-1,10-dicarbonitrile is N#Cc1cccc2c1c(C#N)cc1ccccc12.
What is the InChIKey of phenanthrene-1,10-dicarbonitrile?
The InChIKey is SYIRVGFQPTZGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2/c17-9-12-5-3-7-15-14-6-2-1-4-11(14)8-13(10-18)16(12)15/h1-8H.
What are the key properties of phenanthrene-1,10-dicarbonitrile?
phenanthrene-1,10-dicarbonitrile has a molecular weight of 228.25 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthrene-1,10-dicarbonitrile is sourced from PubChem (CID 170458510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).