3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile

C49H26FN3O2 — CID 129291264

IUPAC3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccc(F)cc3c3c4oc5ccccc5c4ccc32)c1
InChIInChI=1S/C49H26FN3O2/c50-31-16-19-41-39(26-31)47-43(21-18-37-35-11-3-6-15-45(35)55-49(37)47)53(41)33-23-28(27-51)22-30(25-33)29-8-7-9-32(24-29)52-40-13-4-1-12-38(40)46-42(52)20-17-36-34-10-2-5-14-44(34)54-48(36)46/h1-26H
InChIKeyLQBLIERHEJVSCX-UHFFFAOYSA-N
MW707.76 g/mol
LogP13.36
Rot. Bonds3

About 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile

3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile (PubChem CID 129291264) has the molecular formula C49H26FN3O2 and a molecular weight of 707.76 g/mol. Its IUPAC name is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
PubChem CID129291264
Molecular FormulaC49H26FN3O2
Molecular Weight707.76 g/mol
Exact Mass707.20
IUPAC Name3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
SMILESN#Cc1cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccc(F)cc3c3c4oc5ccccc5c4ccc32)c1
InChIInChI=1S/C49H26FN3O2/c50-31-16-19-41-39(26-31)47-43(21-18-37-35-11-3-6-15-45(35)55-49(37)47)53(41)33-23-28(27-51)22-30(25-33)29-8-7-9-32(24-29)52-40-13-4-1-12-38(40)46-42(52)20-17-36-34-10-2-5-14-44(34)54-48(36)46/h1-26H
InChIKeyLQBLIERHEJVSCX-UHFFFAOYSA-N
XLogP13.36
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-c]carbazole-9-carbonitrile
CID 129291257
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(4-phenylcarbazol-9-yl)benzonitrile
CID 129291106
3-[3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzonitrile
CID 139340065
3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291151
9-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 139339852
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 164730338
3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290927
5-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543091
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-([1]benzothiolo[2,3-a]carbazol-12-yl)benzonitrile
CID 177276929
3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291271
6-[4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543561
4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]pyridine-2-carbonitrile
CID 146543546

Frequently Asked Questions

What is the IUPAC name of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
The IUPAC name of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile (CID 129291264) is 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile.
What is the SMILES notation for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
The canonical SMILES for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile is N#Cc1cc(-c2cccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)cc(-n2c3ccc(F)cc3c3c4oc5ccccc5c4ccc32)c1.
What is the InChIKey of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
The InChIKey is LQBLIERHEJVSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26FN3O2/c50-31-16-19-41-39(26-31)47-43(21-18-37-35-11-3-6-15-45(35)55-49(37)47)53(41)33-23-28(27-51)22-30(25-33)29-8-7-9-32(24-29)52-40-13-4-1-12-38(40)46-42(52)20-17-36-34-10-2-5-14-44(34)54-48(36)46/h1-26H.
What are the key properties of 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile?
3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile has a molecular weight of 707.76 g/mol, XLogP of 13.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(2-fluoro-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 129291264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).