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

C50H33FN4 — CID 118906656

IUPAC4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-n5c6ccccc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)c(C#N)c(F)c4C#N)c3cc21
InChIInChI=1S/C50H33FN4/c1-49(2)38-17-9-5-13-28(38)32-21-34-30-15-7-11-19-42(30)54(44(34)23-40(32)49)46-25-47(37(27-53)48(51)36(46)26-52)55-43-20-12-8-16-31(43)35-22-33-29-14-6-10-18-39(29)50(3,4)41(33)24-45(35)55/h5-25H,1-4H3
InChIKeyLWAOUNAHXZRJRP-UHFFFAOYSA-N
MW708.84 g/mol
LogP12.38
Rot. Bonds2

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

4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile (PubChem CID 118906656) has the molecular formula C50H33FN4 and a molecular weight of 708.84 g/mol. Its IUPAC name is 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile
PubChem CID118906656
Molecular FormulaC50H33FN4
Molecular Weight708.84 g/mol
Exact Mass708.27
IUPAC Name4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-n5c6ccccc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)c(C#N)c(F)c4C#N)c3cc21
InChIInChI=1S/C50H33FN4/c1-49(2)38-17-9-5-13-28(38)32-21-34-30-15-7-11-19-42(30)54(44(34)23-40(32)49)46-25-47(37(27-53)48(51)36(46)26-52)55-43-20-12-8-16-31(43)35-22-33-29-14-6-10-18-39(29)50(3,4)41(33)24-45(35)55/h5-25H,1-4H3
InChIKeyLWAOUNAHXZRJRP-UHFFFAOYSA-N
XLogP12.38
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.84
LogP ≤ 512.38
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-fluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile (CID 118906656) is 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-n5c6ccccc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)c(C#N)c(F)c4C#N)c3cc21.
What is the InChIKey of 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile?
The InChIKey is LWAOUNAHXZRJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33FN4/c1-49(2)38-17-9-5-13-28(38)32-21-34-30-15-7-11-19-42(30)54(44(34)23-40(32)49)46-25-47(37(27-53)48(51)36(46)26-52)55-43-20-12-8-16-31(43)35-22-33-29-14-6-10-18-39(29)50(3,4)41(33)24-45(35)55/h5-25H,1-4H3.
What are the key properties of 4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile?
4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluorobenzene-1,3-dicarbonitrile has a molecular weight of 708.84 g/mol, XLogP of 12.38, 2 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-fluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 118906656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).