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

C49H25F3N4O2 — CID 146393976

IUPAC3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H25F3N4O2/c50-49(51,52)29-22-27(25-53)21-28(23-29)36-24-44(56-38-14-6-2-10-31(38)33-18-20-43-46(48(33)56)35-12-4-8-16-41(35)58-43)54-26-39(36)55-37-13-5-1-9-30(37)32-17-19-42-45(47(32)55)34-11-3-7-15-40(34)57-42/h1-24,26H
InChIKeyQSECOCMPSANHON-UHFFFAOYSA-N
MW758.76 g/mol
LogP13.63
Rot. Bonds3

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

3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 146393976) has the molecular formula C49H25F3N4O2 and a molecular weight of 758.76 g/mol. Its IUPAC name is 3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
PubChem CID146393976
Molecular FormulaC49H25F3N4O2
Molecular Weight758.76 g/mol
Exact Mass758.19
IUPAC Name3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1
InChIInChI=1S/C49H25F3N4O2/c50-49(51,52)29-22-27(25-53)21-28(23-29)36-24-44(56-38-14-6-2-10-31(38)33-18-20-43-46(48(33)56)35-12-4-8-16-41(35)58-43)54-26-39(36)55-37-13-5-1-9-30(37)32-17-19-42-45(47(32)55)34-11-3-7-15-40(34)57-42/h1-24,26H
InChIKeyQSECOCMPSANHON-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[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (CID 146393976) is 3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is QSECOCMPSANHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F3N4O2/c50-49(51,52)29-22-27(25-53)21-28(23-29)36-24-44(56-38-14-6-2-10-31(38)33-18-20-43-46(48(33)56)35-12-4-8-16-41(35)58-43)54-26-39(36)55-37-13-5-1-9-30(37)32-17-19-42-45(47(32)55)34-11-3-7-15-40(34)57-42/h1-24,26H.
What are the key properties of 3-[2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
3-[2,5-bis([1]benzofuro[3,2-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[3,2-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146393976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).