4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile

C56H37FN4 — CID 118906658

IUPAC4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4c(C#N)c(F)c(C#N)c(-n5c6ccccc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)c4-c4ccccc4)c3cc21
InChIInChI=1S/C56H37FN4/c1-55(2)43-22-12-8-18-33(43)37-26-39-35-20-10-14-24-47(35)60(49(39)28-45(37)55)53-41(30-58)52(57)42(31-59)54(51(53)32-16-6-5-7-17-32)61-48-25-15-11-21-36(48)40-27-38-34-19-9-13-23-44(34)56(3,4)46(38)29-50(40)61/h5-29H,1-4H3
InChIKeyRTCHWMCRGHVTIJ-UHFFFAOYSA-N
MW784.94 g/mol
LogP14.04
Rot. Bonds3

About 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile

4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile (PubChem CID 118906658) has the molecular formula C56H37FN4 and a molecular weight of 784.94 g/mol. Its IUPAC name is 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile
PubChem CID118906658
Molecular FormulaC56H37FN4
Molecular Weight784.94 g/mol
Exact Mass784.30
IUPAC Name4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4c(C#N)c(F)c(C#N)c(-n5c6ccccc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)c4-c4ccccc4)c3cc21
InChIInChI=1S/C56H37FN4/c1-55(2)43-22-12-8-18-33(43)37-26-39-35-20-10-14-24-47(35)60(49(39)28-45(37)55)53-41(30-58)52(57)42(31-59)54(51(53)32-16-6-5-7-17-32)61-48-25-15-11-21-36(48)40-27-38-34-19-9-13-23-44(34)56(3,4)46(38)29-50(40)61/h5-29H,1-4H3
InChIKeyRTCHWMCRGHVTIJ-UHFFFAOYSA-N
XLogP14.04
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.94
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile (CID 118906658) is 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4c(C#N)c(F)c(C#N)c(-n5c6ccccc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)c4-c4ccccc4)c3cc21.
What is the InChIKey of 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is RTCHWMCRGHVTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37FN4/c1-55(2)43-22-12-8-18-33(43)37-26-39-35-20-10-14-24-47(35)60(49(39)28-45(37)55)53-41(30-58)52(57)42(31-59)54(51(53)32-16-6-5-7-17-32)61-48-25-15-11-21-36(48)40-27-38-34-19-9-13-23-44(34)56(3,4)46(38)29-50(40)61/h5-29H,1-4H3.
What are the key properties of 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile?
4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 784.94 g/mol, XLogP of 14.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-5-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 118906658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).