3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

C49H25F3N4O2 — CID 146393977

IUPAC3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H25F3N4O2/c50-49(51,52)29-22-27(25-53)21-28(23-29)38-24-44(56-40-14-6-2-10-31(40)35-18-20-37-33-12-4-8-16-43(33)58-48(37)46(35)56)54-26-41(38)55-39-13-5-1-9-30(39)34-17-19-36-32-11-3-7-15-42(32)57-47(36)45(34)55/h1-24,26H
InChIKeyNHRAGOUUURIDNB-UHFFFAOYSA-N
MW758.76 g/mol
LogP13.63
Rot. Bonds3

About 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 146393977) has the molecular formula C49H25F3N4O2 and a molecular weight of 758.76 g/mol. Its IUPAC name is 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
PubChem CID146393977
Molecular FormulaC49H25F3N4O2
Molecular Weight758.76 g/mol
Exact Mass758.19
IUPAC Name3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H25F3N4O2/c50-49(51,52)29-22-27(25-53)21-28(23-29)38-24-44(56-40-14-6-2-10-31(40)35-18-20-37-33-12-4-8-16-43(33)58-48(37)46(35)56)54-26-41(38)55-39-13-5-1-9-30(39)34-17-19-36-32-11-3-7-15-42(32)57-47(36)45(34)55/h1-24,26H
InChIKeyNHRAGOUUURIDNB-UHFFFAOYSA-N
XLogP13.63
TPSA72.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.76
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (CID 146393977) is 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5oc4c32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is NHRAGOUUURIDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F3N4O2/c50-49(51,52)29-22-27(25-53)21-28(23-29)38-24-44(56-40-14-6-2-10-31(40)35-18-20-37-33-12-4-8-16-43(33)58-48(37)46(35)56)54-26-41(38)55-39-13-5-1-9-30(39)34-17-19-36-32-11-3-7-15-42(32)57-47(36)45(34)55/h1-24,26H.
What are the key properties of 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 758.76 g/mol, XLogP of 13.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146393977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).