2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile

C27H14N4O — CID 2751882

IUPAC2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
SMILESCOc1cccc2c1C1c3ccccc3C2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N
InChIInChI=1S/C27H14N4O/c1-32-22-8-4-7-21-23-19-5-2-3-6-20(19)27(24(21)22)26-18(16(13-30)14-31)10-9-17(25(23)26)15(11-28)12-29/h2-10,23,27H,1H3
InChIKeyNZINRPXRNRXHCI-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.08
Rot. Bonds1

About 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile

2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile (PubChem CID 2751882) has the molecular formula C27H14N4O and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile.

Molecular Properties

Compound Name2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
PubChem CID2751882
Molecular FormulaC27H14N4O
Molecular Weight410.44 g/mol
Exact Mass410.12
IUPAC Name2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
SMILESCOc1cccc2c1C1c3ccccc3C2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N
InChIInChI=1S/C27H14N4O/c1-32-22-8-4-7-21-23-19-5-2-3-6-20(19)27(24(21)22)26-18(16(13-30)14-31)10-9-17(25(23)26)15(11-28)12-29/h2-10,23,27H,1H3
InChIKeyNZINRPXRNRXHCI-UHFFFAOYSA-N
XLogP3.08
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile with MolForge

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Related Compounds

2-[(1S,8R)-6-(dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile
CID 11868553
2-[(1S,8S)-6-(dicyanomethylidene)-11-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile
CID 7055037
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
2-methoxy-7-phenylbicyclo[4.1.0]hepta-1(6),2,4-triene
CID 174806926
1-(13-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)prop-2-en-1-one
CID 171392837
1,8-dimethoxy-9,10-dihydroanthracene-9,10-diol
CID 12651971
(7S,8R)-2-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7,8-diol
CID 12996468
2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile
CID 10099820
1-ethynyl-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15498245
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,10-diol
CID 102091760
(3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene
CID 98556362
(2S,3S,4R,6R)-8-methoxytetracyclo[5.4.0.02,4.03,6]undeca-1(7),8,10-triene-4-carbonitrile
CID 125036021

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile?
The IUPAC name of 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile (CID 2751882) is 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile.
What is the SMILES notation for 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile?
The canonical SMILES for 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile is COc1cccc2c1C1c3ccccc3C2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N.
What is the InChIKey of 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile?
The InChIKey is NZINRPXRNRXHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N4O/c1-32-22-8-4-7-21-23-19-5-2-3-6-20(19)27(24(21)22)26-18(16(13-30)14-31)10-9-17(25(23)26)15(11-28)12-29/h2-10,23,27H,1H3.
What are the key properties of 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile?
2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile has a molecular weight of 410.44 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dicyanomethylidene)-10-methoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),10,12,15,17,19-octaenylidene]propanedinitrile is sourced from PubChem (CID 2751882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).