4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile

C54H36F4N4O3 — CID 122609757

IUPAC4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc3c(cc1n2-c1c(C#N)c(C#N)c(-n2c4ccc(C(C)(C)C)cc4c4cc5c(cc42)oc2ccccc25)c2c1C(F)(F)OC2(F)F)oc1ccccc13
InChIInChI=1S/C54H36F4N4O3/c1-51(2,3)27-15-17-39-31(19-27)33-21-35-29-11-7-9-13-43(29)63-45(35)23-41(33)61(39)49-37(25-59)38(26-60)50(48-47(49)53(55,56)65-54(48,57)58)62-40-18-16-28(52(4,5)6)20-32(40)34-22-36-30-12-8-10-14-44(30)64-46(36)24-42(34)62/h7-24H,1-6H3
InChIKeyFGYFAVNKEHFOGM-UHFFFAOYSA-N
MW864.90 g/mol
LogP15.15
Rot. Bonds2

About 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile

4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile (PubChem CID 122609757) has the molecular formula C54H36F4N4O3 and a molecular weight of 864.90 g/mol. Its IUPAC name is 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile.

Molecular Properties

Compound Name4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile
PubChem CID122609757
Molecular FormulaC54H36F4N4O3
Molecular Weight864.90 g/mol
Exact Mass864.27
IUPAC Name4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc3c(cc1n2-c1c(C#N)c(C#N)c(-n2c4ccc(C(C)(C)C)cc4c4cc5c(cc42)oc2ccccc25)c2c1C(F)(F)OC2(F)F)oc1ccccc13
InChIInChI=1S/C54H36F4N4O3/c1-51(2,3)27-15-17-39-31(19-27)33-21-35-29-11-7-9-13-43(29)63-45(35)23-41(33)61(39)49-37(25-59)38(26-60)50(48-47(49)53(55,56)65-54(48,57)58)62-40-18-16-28(52(4,5)6)20-32(40)34-22-36-30-12-8-10-14-44(30)64-46(36)24-42(34)62/h7-24H,1-6H3
InChIKeyFGYFAVNKEHFOGM-UHFFFAOYSA-N
XLogP15.15
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.90
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile?
The IUPAC name of 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile (CID 122609757) is 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile.
What is the SMILES notation for 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile?
The canonical SMILES for 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc3c(cc1n2-c1c(C#N)c(C#N)c(-n2c4ccc(C(C)(C)C)cc4c4cc5c(cc42)oc2ccccc25)c2c1C(F)(F)OC2(F)F)oc1ccccc13.
What is the InChIKey of 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile?
The InChIKey is FGYFAVNKEHFOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36F4N4O3/c1-51(2,3)27-15-17-39-31(19-27)33-21-35-29-11-7-9-13-43(29)63-45(35)23-41(33)61(39)49-37(25-59)38(26-60)50(48-47(49)53(55,56)65-54(48,57)58)62-40-18-16-28(52(4,5)6)20-32(40)34-22-36-30-12-8-10-14-44(30)64-46(36)24-42(34)62/h7-24H,1-6H3.
What are the key properties of 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile?
4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile has a molecular weight of 864.90 g/mol, XLogP of 15.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile is sourced from PubChem (CID 122609757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).