5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile

C46H26F4N6 — CID 122609855

IUPAC5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccncc3c3cc(-c4ccccc4)ccc32)c2c(c1-n1c3ccncc3c3cc(-c4ccccc4)ccc31)C(F)(F)CCC2(F)F
InChIInChI=1S/C46H26F4N6/c47-45(48)17-18-46(49,50)42-41(45)43(55-37-13-11-29(27-7-3-1-4-8-27)21-31(37)35-25-53-19-15-39(35)55)33(23-51)34(24-52)44(42)56-38-14-12-30(28-9-5-2-6-10-28)22-32(38)36-26-54-20-16-40(36)56/h1-16,19-22,25-26H,17-18H2
InChIKeyZCGQDJYAUVANDW-UHFFFAOYSA-N
MW738.75 g/mol
LogP11.73
Rot. Bonds4

About 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile

5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile (PubChem CID 122609855) has the molecular formula C46H26F4N6 and a molecular weight of 738.75 g/mol. Its IUPAC name is 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile
PubChem CID122609855
Molecular FormulaC46H26F4N6
Molecular Weight738.75 g/mol
Exact Mass738.22
IUPAC Name5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile
SMILESN#Cc1c(C#N)c(-n2c3ccncc3c3cc(-c4ccccc4)ccc32)c2c(c1-n1c3ccncc3c3cc(-c4ccccc4)ccc31)C(F)(F)CCC2(F)F
InChIInChI=1S/C46H26F4N6/c47-45(48)17-18-46(49,50)42-41(45)43(55-37-13-11-29(27-7-3-1-4-8-27)21-31(37)35-25-53-19-15-39(35)55)33(23-51)34(24-52)44(42)56-38-14-12-30(28-9-5-2-6-10-28)22-32(38)36-26-54-20-16-40(36)56/h1-16,19-22,25-26H,17-18H2
InChIKeyZCGQDJYAUVANDW-UHFFFAOYSA-N
XLogP11.73
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.75
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile?
The IUPAC name of 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile (CID 122609855) is 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile.
What is the SMILES notation for 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile?
The canonical SMILES for 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile is N#Cc1c(C#N)c(-n2c3ccncc3c3cc(-c4ccccc4)ccc32)c2c(c1-n1c3ccncc3c3cc(-c4ccccc4)ccc31)C(F)(F)CCC2(F)F.
What is the InChIKey of 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile?
The InChIKey is ZCGQDJYAUVANDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26F4N6/c47-45(48)17-18-46(49,50)42-41(45)43(55-37-13-11-29(27-7-3-1-4-8-27)21-31(37)35-25-53-19-15-39(35)55)33(23-51)34(24-52)44(42)56-38-14-12-30(28-9-5-2-6-10-28)22-32(38)36-26-54-20-16-40(36)56/h1-16,19-22,25-26H,17-18H2.
What are the key properties of 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile?
5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile has a molecular weight of 738.75 g/mol, XLogP of 11.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8,8-tetrafluoro-1,4-bis(8-phenylpyrido[4,3-b]indol-5-yl)-6,7-dihydronaphthalene-2,3-dicarbonitrile is sourced from PubChem (CID 122609855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).