2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile

C22H18N2 — CID 88870056

IUPAC2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile
SMILESCc1ccc2c(c1)C(=C(C#N)C#N)c1cc(C(C)C)ccc1C=C2
InChIInChI=1S/C22H18N2/c1-14(2)18-9-8-17-7-6-16-5-4-15(3)10-20(16)22(21(17)11-18)19(12-23)13-24/h4-11,14H,1-3H3
InChIKeyGMIWGNIAYDMSSE-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.45
Rot. Bonds1

About 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile

2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile (PubChem CID 88870056) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile.

Molecular Properties

Compound Name2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile
PubChem CID88870056
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile
SMILESCc1ccc2c(c1)C(=C(C#N)C#N)c1cc(C(C)C)ccc1C=C2
InChIInChI=1S/C22H18N2/c1-14(2)18-9-8-17-7-6-16-5-4-15(3)10-20(16)22(21(17)11-18)19(12-23)13-24/h4-11,14H,1-3H3
InChIKeyGMIWGNIAYDMSSE-UHFFFAOYSA-N
XLogP5.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile?
The IUPAC name of 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile (CID 88870056) is 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile.
What is the SMILES notation for 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile?
The canonical SMILES for 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile is Cc1ccc2c(c1)C(=C(C#N)C#N)c1cc(C(C)C)ccc1C=C2.
What is the InChIKey of 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile?
The InChIKey is GMIWGNIAYDMSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-14(2)18-9-8-17-7-6-16-5-4-15(3)10-20(16)22(21(17)11-18)19(12-23)13-24/h4-11,14H,1-3H3.
What are the key properties of 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile?
2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile has a molecular weight of 310.40 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-14-propan-2-yl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene)propanedinitrile is sourced from PubChem (CID 88870056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).