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

C28H16N4O2 — CID 11868553

IUPAC2-[(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
SMILESCOc1ccc(OC)c2c1[C@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N
InChIInChI=1S/C28H16N4O2/c1-33-21-9-10-22(34-2)28-26-20-6-4-3-5-19(20)25(27(21)28)23-17(15(11-29)12-30)7-8-18(24(23)26)16(13-31)14-32/h3-10,25-26H,1-2H3/t25-,26+
InChIKeyKVYMRGZPKXEKII-WMPKNSHKSA-N
MW440.46 g/mol
LogP3.09
Rot. Bonds2

About 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

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 (PubChem CID 11868553) has the molecular formula C28H16N4O2 and a molecular weight of 440.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11868553
Molecular FormulaC28H16N4O2
Molecular Weight440.46 g/mol
Exact Mass440.13
IUPAC Name2-[(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
SMILESCOc1ccc(OC)c2c1[C@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N
InChIInChI=1S/C28H16N4O2/c1-33-21-9-10-22(34-2)28-26-20-6-4-3-5-19(20)25(27(21)28)23-17(15(11-29)12-30)7-8-18(24(23)26)16(13-31)14-32/h3-10,25-26H,1-2H3/t25-,26+
InChIKeyKVYMRGZPKXEKII-WMPKNSHKSA-N
XLogP3.09
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
2-(5,6,8,9-tetrabromo-1,4-dimethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-ylidene)propanedinitrile
CID 10099820
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
3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 126492825
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
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
1-[(E)-but-2-en-2-yl]-3,6-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 15148301
13,16-dichloro-3,6-dimethoxy-1-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene
CID 14811251
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(OC)c2c1[C@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N.
What is the InChIKey of 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?
The InChIKey is KVYMRGZPKXEKII-WMPKNSHKSA-N. The full InChI is InChI=1S/C28H16N4O2/c1-33-21-9-10-22(34-2)28-26-20-6-4-3-5-19(20)25(27(21)28)23-17(15(11-29)12-30)7-8-18(24(23)26)16(13-31)14-32/h3-10,25-26H,1-2H3/t25-,26+.
What are the key properties of 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?
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 has a molecular weight of 440.46 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11868553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).