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

C39H26N4O — CID 129238876

IUPAC3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3NC(n4c5ccccc5c5cc6oc7ccccc7c6cc54)Nc4ccccc43)cc2)c1
InChIInChI=1S/C39H26N4O/c40-23-24-8-7-9-27(20-24)25-16-18-26(19-17-25)38-30-12-1-4-13-33(30)41-39(42-38)43-34-14-5-2-10-28(34)31-22-37-32(21-35(31)43)29-11-3-6-15-36(29)44-37/h1-22,38-39,41-42H
InChIKeyYMUCBBHHNOHYDR-UHFFFAOYSA-N
MW566.66 g/mol
LogP9.49
Rot. Bonds3

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

3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile (PubChem CID 129238876) has the molecular formula C39H26N4O and a molecular weight of 566.66 g/mol. Its IUPAC name is 3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile
PubChem CID129238876
Molecular FormulaC39H26N4O
Molecular Weight566.66 g/mol
Exact Mass566.21
IUPAC Name3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3NC(n4c5ccccc5c5cc6oc7ccccc7c6cc54)Nc4ccccc43)cc2)c1
InChIInChI=1S/C39H26N4O/c40-23-24-8-7-9-27(20-24)25-16-18-26(19-17-25)38-30-12-1-4-13-33(30)41-39(42-38)43-34-14-5-2-10-28(34)31-22-37-32(21-35(31)43)29-11-3-6-15-36(29)44-37/h1-22,38-39,41-42H
InChIKeyYMUCBBHHNOHYDR-UHFFFAOYSA-N
XLogP9.49
TPSA65.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile (CID 129238876) is 3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3NC(n4c5ccccc5c5cc6oc7ccccc7c6cc54)Nc4ccccc43)cc2)c1.
What is the InChIKey of 3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile?
The InChIKey is YMUCBBHHNOHYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4O/c40-23-24-8-7-9-27(20-24)25-16-18-26(19-17-25)38-30-12-1-4-13-33(30)41-39(42-38)43-34-14-5-2-10-28(34)31-22-37-32(21-35(31)43)29-11-3-6-15-36(29)44-37/h1-22,38-39,41-42H.
What are the key properties of 3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile?
3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile has a molecular weight of 566.66 g/mol, XLogP of 9.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-1,2,3,4-tetrahydroquinazolin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 129238876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).