3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile

C44H24N4O — CID 129300177

IUPAC3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C44H24N4O/c45-25-27-22-29(31-15-9-10-28(26-46)43(31)48-38-17-6-1-11-32(38)33-12-2-7-18-39(33)48)24-30(23-27)47-37-16-5-3-13-34(37)35-20-21-41-42(44(35)47)36-14-4-8-19-40(36)49-41/h1-24H
InChIKeyAQRLJTSWRFXHMN-UHFFFAOYSA-N
MW624.70 g/mol
LogP11.19
Rot. Bonds3

About 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile

3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile (PubChem CID 129300177) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile.

Molecular Properties

Compound Name3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
PubChem CID129300177
Molecular FormulaC44H24N4O
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
SMILESN#Cc1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C44H24N4O/c45-25-27-22-29(31-15-9-10-28(26-46)43(31)48-38-17-6-1-11-32(38)33-12-2-7-18-39(33)48)24-30(23-27)47-37-16-5-3-13-34(37)35-20-21-41-42(44(35)47)36-14-4-8-19-40(36)49-41/h1-24H
InChIKeyAQRLJTSWRFXHMN-UHFFFAOYSA-N
XLogP11.19
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile with MolForge

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Related Compounds

2-carbazol-9-yl-3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]benzonitrile
CID 129300180
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129300362
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(3-carbazol-9-yl-5-cyanophenyl)benzonitrile
CID 164730398
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-5-cyanophenyl]benzonitrile
CID 129291160
2-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 129225725
3-(3-carbazol-9-yl-5-isocyanophenyl)-2-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzonitrile
CID 140793992
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-(9-fluoro-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 164730338
3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-[3-(1-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291271
3-[3-cyano-5-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2-(1,2-dihydrocarbazol-9-yl)benzonitrile
CID 163634087
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 140793986
4,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 142508601
2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
CID 126582478

Frequently Asked Questions

What is the IUPAC name of 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile?
The IUPAC name of 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile (CID 129300177) is 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile.
What is the SMILES notation for 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile?
The canonical SMILES for 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile is N#Cc1cc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.
What is the InChIKey of 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile?
The InChIKey is AQRLJTSWRFXHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c45-25-27-22-29(31-15-9-10-28(26-46)43(31)48-38-17-6-1-11-32(38)33-12-2-7-18-39(33)48)24-30(23-27)47-37-16-5-3-13-34(37)35-20-21-41-42(44(35)47)36-14-4-8-19-40(36)49-41/h1-24H.
What are the key properties of 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile?
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile has a molecular weight of 624.70 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 129300177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).