4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile

C51H32F2N4O2 — CID 122609865

IUPAC4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile
SMILESCC1(C)c2c(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c(C#N)c(C#N)c(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c2C(C)(C)C1(F)F
InChIInChI=1S/C51H32F2N4O2/c1-49(2)45-46(50(3,4)51(49,52)53)48(57-38-18-10-6-14-28(38)32-22-34-30-16-8-12-20-42(30)59-44(34)24-40(32)57)36(26-55)35(25-54)47(45)56-37-17-9-5-13-27(37)31-21-33-29-15-7-11-19-41(29)58-43(33)23-39(31)56/h5-24H,1-4H3
InChIKeyZCQSUQUARAIKJO-UHFFFAOYSA-N
MW770.84 g/mol
LogP13.63
Rot. Bonds2

About 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile

4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile (PubChem CID 122609865) has the molecular formula C51H32F2N4O2 and a molecular weight of 770.84 g/mol. Its IUPAC name is 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile.

Molecular Properties

Compound Name4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile
PubChem CID122609865
Molecular FormulaC51H32F2N4O2
Molecular Weight770.84 g/mol
Exact Mass770.25
IUPAC Name4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile
SMILESCC1(C)c2c(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c(C#N)c(C#N)c(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c2C(C)(C)C1(F)F
InChIInChI=1S/C51H32F2N4O2/c1-49(2)45-46(50(3,4)51(49,52)53)48(57-38-18-10-6-14-28(38)32-22-34-30-16-8-12-20-42(30)59-44(34)24-40(32)57)36(26-55)35(25-54)47(45)56-37-17-9-5-13-27(37)31-21-33-29-15-7-11-19-41(29)58-43(33)23-39(31)56/h5-24H,1-4H3
InChIKeyZCQSUQUARAIKJO-UHFFFAOYSA-N
XLogP13.63
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile?
The IUPAC name of 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile (CID 122609865) is 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile.
What is the SMILES notation for 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile?
The canonical SMILES for 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile is CC1(C)c2c(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c(C#N)c(C#N)c(-n3c4ccccc4c4cc5c(cc43)oc3ccccc35)c2C(C)(C)C1(F)F.
What is the InChIKey of 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile?
The InChIKey is ZCQSUQUARAIKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32F2N4O2/c1-49(2)45-46(50(3,4)51(49,52)53)48(57-38-18-10-6-14-28(38)32-22-34-30-16-8-12-20-42(30)59-44(34)24-40(32)57)36(26-55)35(25-54)47(45)56-37-17-9-5-13-27(37)31-21-33-29-15-7-11-19-41(29)58-43(33)23-39(31)56/h5-24H,1-4H3.
What are the key properties of 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile?
4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile has a molecular weight of 770.84 g/mol, XLogP of 13.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis([1]benzofuro[2,3-b]carbazol-7-yl)-2,2-difluoro-1,1,3,3-tetramethylindene-5,6-dicarbonitrile is sourced from PubChem (CID 122609865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).