5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile

C32H21FN2 — CID 144713874

IUPAC5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile
SMILESC/C=c1/c(-c2cc(C#N)c(F)c(C#N)c2)c2ccccc2c(-c2cccc3ccccc23)/c1=C/C
InChIInChI=1S/C32H21FN2/c1-3-24-25(4-2)31(27-15-9-11-20-10-5-6-12-26(20)27)29-14-8-7-13-28(29)30(24)21-16-22(18-34)32(33)23(17-21)19-35/h3-17H,1-2H3/b24-3+,25-4+
InChIKeyPOGZXZVSPYAJDJ-ZWEHJMARSA-N
MW452.53 g/mol
LogP6.81
Rot. Bonds2

About 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile

5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile (PubChem CID 144713874) has the molecular formula C32H21FN2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile
PubChem CID144713874
Molecular FormulaC32H21FN2
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile
SMILESC/C=c1/c(-c2cc(C#N)c(F)c(C#N)c2)c2ccccc2c(-c2cccc3ccccc23)/c1=C/C
InChIInChI=1S/C32H21FN2/c1-3-24-25(4-2)31(27-15-9-11-20-10-5-6-12-26(20)27)29-14-8-7-13-28(29)30(24)21-16-22(18-34)32(33)23(17-21)19-35/h3-17H,1-2H3/b24-3+,25-4+
InChIKeyPOGZXZVSPYAJDJ-ZWEHJMARSA-N
XLogP6.81
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,6-diphenylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
CID 144713854
9,10-dinaphthalen-1-yl-2-phenylanthracene;ethane
CID 160747045
5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701586
naphthalene-1-carbonitrile;sulfane
CID 175607355
2,6-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene
CID 59766352
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553
9-naphthalen-1-yl-10-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 58876135
ethane;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 91401240
9,10-dinaphthalen-1-yl-2-(2-phenylphenyl)anthracene
CID 58875728
6,7-dimethyl-3-naphthalen-1-ylnaphthalene-2-carbonitrile
CID 102235920
9-(2-fluorophenyl)-10-naphthalen-1-ylanthracene
CID 155682787
5-naphthalen-1-yl-12-phenyltetracene
CID 59307463

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile (CID 144713874) is 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile is C/C=c1/c(-c2cc(C#N)c(F)c(C#N)c2)c2ccccc2c(-c2cccc3ccccc23)/c1=C/C.
What is the InChIKey of 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile?
The InChIKey is POGZXZVSPYAJDJ-ZWEHJMARSA-N. The full InChI is InChI=1S/C32H21FN2/c1-3-24-25(4-2)31(27-15-9-11-20-10-5-6-12-26(20)27)29-14-8-7-13-28(29)30(24)21-16-22(18-34)32(33)23(17-21)19-35/h3-17H,1-2H3/b24-3+,25-4+.
What are the key properties of 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile?
5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile has a molecular weight of 452.53 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,3E)-2,3-di(ethylidene)-4-naphthalen-1-ylnaphthalen-1-yl]-2-fluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 144713874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).