2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile

C49H27N3O2 — CID 129291120

IUPAC2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C49H27N3O2/c50-28-31-27-30(19-24-39(31)52-41-14-6-2-12-38(41)47-43(52)26-23-36-34-10-4-8-16-45(34)54-49(36)47)29-17-20-32(21-18-29)51-40-13-5-1-11-37(40)46-42(51)25-22-35-33-9-3-7-15-44(33)53-48(35)46/h1-27H
InChIKeyNOLOLZMXLRTLNA-UHFFFAOYSA-N
MW689.77 g/mol
LogP13.22
Rot. Bonds3

About 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile

2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile (PubChem CID 129291120) has the molecular formula C49H27N3O2 and a molecular weight of 689.77 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
PubChem CID129291120
Molecular FormulaC49H27N3O2
Molecular Weight689.77 g/mol
Exact Mass689.21
IUPAC Name2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C49H27N3O2/c50-28-31-27-30(19-24-39(31)52-41-14-6-2-12-38(41)47-43(52)26-23-36-34-10-4-8-16-45(34)54-49(36)47)29-17-20-32(21-18-29)51-40-13-5-1-11-37(40)46-42(51)25-22-35-33-9-3-7-15-44(33)53-48(35)46/h1-27H
InChIKeyNOLOLZMXLRTLNA-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 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile?
The IUPAC name of 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile (CID 129291120) is 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile?
The canonical SMILES for 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile is N#Cc1cc(-c2ccc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)cc2)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile?
The InChIKey is NOLOLZMXLRTLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3O2/c50-28-31-27-30(19-24-39(31)52-41-14-6-2-12-38(41)47-43(52)26-23-36-34-10-4-8-16-45(34)54-49(36)47)29-17-20-32(21-18-29)51-40-13-5-1-11-37(40)46-42(51)25-22-35-33-9-3-7-15-44(33)53-48(35)46/h1-27H.
What are the key properties of 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile?
2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-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 2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile is sourced from PubChem (CID 129291120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).