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

C45H23N5O — CID 140793907

IUPAC2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1cc([N+]#[C-])c(-n2c3ccccc3c3ccccc32)c(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C45H23N5O/c1-47-28-24-35(44(36(25-28)48-2)49-37-18-7-3-13-29(37)30-14-4-8-19-38(30)49)32-17-11-12-27(26-46)43(32)50-39-20-9-5-15-31(39)33-22-23-41-42(45(33)50)34-16-6-10-21-40(34)51-41/h3-25H
InChIKeyMXBMSPZWEGBHDU-UHFFFAOYSA-N
MW649.71 g/mol
LogP12.42
Rot. Bonds3

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

2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile (PubChem CID 140793907) has the molecular formula C45H23N5O and a molecular weight of 649.71 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
PubChem CID140793907
Molecular FormulaC45H23N5O
Molecular Weight649.71 g/mol
Exact Mass649.19
IUPAC Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1cc([N+]#[C-])c(-n2c3ccccc3c3ccccc32)c(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1
InChIInChI=1S/C45H23N5O/c1-47-28-24-35(44(36(25-28)48-2)49-37-18-7-3-13-29(37)30-14-4-8-19-38(30)49)32-17-11-12-27(26-46)43(32)50-39-20-9-5-15-31(39)33-22-23-41-42(45(33)50)34-16-6-10-21-40(34)51-41/h3-25H
InChIKeyMXBMSPZWEGBHDU-UHFFFAOYSA-N
XLogP12.42
TPSA55.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.71
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 140793986
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanophenyl]benzonitrile
CID 140794021
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
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462380
4-([1]benzofuro[3,2-a]carbazol-12-yl)-2-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-2-isocyanophenyl]benzonitrile
CID 140794065
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]benzonitrile;2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile;11-[2-[2-([1]benzofuro[2,3-a]carbazol-12-yl)-4-isocyanophenyl]phenyl]-[1]benzofuro[3,2-b]carbazole;2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-4-isocyanophenyl]benzonitrile
CID 161060600
3-[3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129300177
2-([1]benzofuro[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-4-isocyanophenyl)benzene-1,4-dicarbonitrile
CID 140793883
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile
CID 140793936
2-carbazol-9-yl-3-(18-isocyano-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)benzonitrile
CID 153462784
12-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 140794053
2-([1]benzofuro[2,3-a]carbazol-12-yl)-3-(4-carbazol-9-yl-3-isocyanophenyl)benzonitrile
CID 140793922

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile?
The IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile (CID 140793907) is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile.
What is the SMILES notation for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile?
The canonical SMILES for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile is [C-]#[N+]c1cc([N+]#[C-])c(-n2c3ccccc3c3ccccc32)c(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c1.
What is the InChIKey of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile?
The InChIKey is MXBMSPZWEGBHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5O/c1-47-28-24-35(44(36(25-28)48-2)49-37-18-7-3-13-29(37)30-14-4-8-19-38(30)49)32-17-11-12-27(26-46)43(32)50-39-20-9-5-15-31(39)33-22-23-41-42(45(33)50)34-16-6-10-21-40(34)51-41/h3-25H.
What are the key properties of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile?
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile has a molecular weight of 649.71 g/mol, XLogP of 12.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile is sourced from PubChem (CID 140793907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).