3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile

C49H27N3O2 — CID 129300376

IUPAC3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C49H27N3O2/c50-28-29-21-22-33(43(25-29)52-42-18-8-2-12-31(42)36-23-24-37-34-14-4-10-20-46(34)54-49(37)48(36)52)30-11-1-6-16-40(30)51-41-17-7-3-13-32(41)38-27-47-39(26-44(38)51)35-15-5-9-19-45(35)53-47/h1-27H
InChIKeyXATKSGFGQKFIPJ-UHFFFAOYSA-N
MW689.77 g/mol
LogP13.22
Rot. Bonds3

About 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile

3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile (PubChem CID 129300376) has the molecular formula C49H27N3O2 and a molecular weight of 689.77 g/mol. Its IUPAC name is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile
PubChem CID129300376
Molecular FormulaC49H27N3O2
Molecular Weight689.77 g/mol
Exact Mass689.21
IUPAC Name3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccccc2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
InChIInChI=1S/C49H27N3O2/c50-28-29-21-22-33(43(25-29)52-42-18-8-2-12-31(42)36-23-24-37-34-14-4-10-20-46(34)54-49(37)48(36)52)30-11-1-6-16-40(30)51-41-17-7-3-13-32(41)38-27-47-39(26-44(38)51)35-15-5-9-19-45(35)53-47/h1-27H
InChIKeyXATKSGFGQKFIPJ-UHFFFAOYSA-N
XLogP13.22
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile?
The IUPAC name of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile (CID 129300376) is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile?
The canonical SMILES for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccccc2-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.
What is the InChIKey of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile?
The InChIKey is XATKSGFGQKFIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3O2/c50-28-29-21-22-33(43(25-29)52-42-18-8-2-12-31(42)36-23-24-37-34-14-4-10-20-46(34)54-49(37)48(36)52)30-11-1-6-16-40(30)51-41-17-7-3-13-32(41)38-27-47-39(26-44(38)51)35-15-5-9-19-45(35)53-47/h1-27H.
What are the key properties of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile?
3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile has a molecular weight of 689.77 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]benzonitrile is sourced from PubChem (CID 129300376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).