2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile

C39H20FN3 — CID 140701449

IUPAC2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)ccc(C#N)c1F
InChIInChI=1S/C39H20FN3/c1-42-38-35(19-18-23(22-41)37(38)40)43-34-17-9-5-13-27(34)29-20-28-26-12-4-8-16-32(26)39(33(28)21-36(29)43)30-14-6-2-10-24(30)25-11-3-7-15-31(25)39/h2-21H
InChIKeyHXXMCFTVCGJUDK-UHFFFAOYSA-N
MW549.61 g/mol
LogP9.69
Rot. Bonds1

About 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile

2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile (PubChem CID 140701449) has the molecular formula C39H20FN3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
PubChem CID140701449
Molecular FormulaC39H20FN3
Molecular Weight549.61 g/mol
Exact Mass549.16
IUPAC Name2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)ccc(C#N)c1F
InChIInChI=1S/C39H20FN3/c1-42-38-35(19-18-23(22-41)37(38)40)43-34-17-9-5-13-27(34)29-20-28-26-12-4-8-16-32(26)39(33(28)21-36(29)43)30-14-6-2-10-24(30)25-11-3-7-15-31(25)39/h2-21H
InChIKeyHXXMCFTVCGJUDK-UHFFFAOYSA-N
XLogP9.69
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680337
5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile
CID 140794049
2,5-bis(11,11-diphenylindeno[1,2-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166572309
5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
CID 140701599
2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile
CID 140794206
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626
5,5'-bis(9-phenylcarbazol-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 90337261
5'-[2-(3,5-diphenylphenyl)phenyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 153465943
2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462041
5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462427

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile?
The IUPAC name of 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile (CID 140701449) is 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile.
What is the SMILES notation for 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile?
The canonical SMILES for 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)ccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile?
The InChIKey is HXXMCFTVCGJUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20FN3/c1-42-38-35(19-18-23(22-41)37(38)40)43-34-17-9-5-13-27(34)29-20-28-26-12-4-8-16-32(26)39(33(28)21-36(29)43)30-14-6-2-10-24(30)25-11-3-7-15-31(25)39/h2-21H.
What are the key properties of 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile?
2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile has a molecular weight of 549.61 g/mol, XLogP of 9.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile is sourced from PubChem (CID 140701449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).