phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile

C16H6N6 — CID 54021569

IUPACphenanthro[9,10-e]tetrazine-5,6-dicarbonitrile
SMILESN#Cc1ccc2c3ccccc3c3nnnnc3c2c1C#N
InChIInChI=1S/C16H6N6/c17-7-9-5-6-11-10-3-1-2-4-12(10)15-16(20-22-21-19-15)14(11)13(9)8-18/h1-6H
InChIKeyKZGUKHKALVLXHX-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.47
Rot. Bonds

About phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile

phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile (PubChem CID 54021569) has the molecular formula C16H6N6 and a molecular weight of 282.27 g/mol. Its IUPAC name is phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile.

Molecular Properties

Compound Namephenanthro[9,10-e]tetrazine-5,6-dicarbonitrile
PubChem CID54021569
Molecular FormulaC16H6N6
Molecular Weight282.27 g/mol
Exact Mass282.07
IUPAC Namephenanthro[9,10-e]tetrazine-5,6-dicarbonitrile
SMILESN#Cc1ccc2c3ccccc3c3nnnnc3c2c1C#N
InChIInChI=1S/C16H6N6/c17-7-9-5-6-11-10-3-1-2-4-12(10)15-16(20-22-21-19-15)14(11)13(9)8-18/h1-6H
InChIKeyKZGUKHKALVLXHX-UHFFFAOYSA-N
XLogP2.47
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenanthrene-1,2-dicarbonitrile
CID 19041876
pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-9,10,11,12-tetracarbonitrile
CID 146436976
naphthalene-1,2,8-tricarbonitrile
CID 54287628
3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5,10,11-tetracarbonitrile
CID 139436239
3,4,5,6,9,10-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene;pyrazine
CID 158587422
11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile
CID 163682115
carbamoylurea;perylene-3-carbonitrile
CID 87962233
pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile
CID 139436174
nonadecacyclo[38.18.2.02,55.05,54.06,11.012,53.015,52.016,49.019,48.020,25.026,47.029,46.030,43.033,42.034,39.041,58.044,57.045,50.051,56]hexaconta-1,3,5(54),6,8,10,12(53),13,15,17,19(48),20,22,24,26(47),27,29,31,33(42),34,36,38,40,43,45,49,51,55,57,59-triacontaene
CID 58800430
9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile
CID 139436460
perylene-1,2,3,4-tetracarbonitrile;prop-2-enenitrile
CID 175298754
2-hydroxynaphthalene-1,4-dicarbonitrile
CID 70018518

Frequently Asked Questions

What is the IUPAC name of phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile?
The IUPAC name of phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile (CID 54021569) is phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile.
What is the SMILES notation for phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile?
The canonical SMILES for phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile is N#Cc1ccc2c3ccccc3c3nnnnc3c2c1C#N.
What is the InChIKey of phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile?
The InChIKey is KZGUKHKALVLXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6N6/c17-7-9-5-6-11-10-3-1-2-4-12(10)15-16(20-22-21-19-15)14(11)13(9)8-18/h1-6H.
What are the key properties of phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile?
phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile has a molecular weight of 282.27 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile is sourced from PubChem (CID 54021569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).