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

C27H14N4O — CID 7055037

IUPAC2-[(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
SMILESCOc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N
InChIInChI=1S/C27H14N4O/c1-32-17-6-7-22-23(10-17)25-21-5-3-2-4-20(21)24(22)26-18(15(11-28)12-29)8-9-19(27(25)26)16(13-30)14-31/h2-10,24-25H,1H3/t24-,25-/m0/s1
InChIKeyWFCCNTAYDVKMLC-DQEYMECFSA-N
MW410.44 g/mol
LogP3.08
Rot. Bonds1

About 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

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 (PubChem CID 7055037) has the molecular formula C27H14N4O and a molecular weight of 410.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID7055037
Molecular FormulaC27H14N4O
Molecular Weight410.44 g/mol
Exact Mass410.12
IUPAC Name2-[(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
SMILESCOc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N
InChIInChI=1S/C27H14N4O/c1-32-17-6-7-22-23(10-17)25-21-5-3-2-4-20(21)24(22)26-18(15(11-28)12-29)8-9-19(27(25)26)16(13-30)14-31/h2-10,24-25H,1H3/t24-,25-/m0/s1
InChIKeyWFCCNTAYDVKMLC-DQEYMECFSA-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-[(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 with MolForge

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Related Compounds

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CID 2751882
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N.
What is the InChIKey of 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?
The InChIKey is WFCCNTAYDVKMLC-DQEYMECFSA-N. The full InChI is InChI=1S/C27H14N4O/c1-32-17-6-7-22-23(10-17)25-21-5-3-2-4-20(21)24(22)26-18(15(11-28)12-29)8-9-19(27(25)26)16(13-30)14-31/h2-10,24-25H,1H3/t24-,25-/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 7055037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).