2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

C44H24N4O — CID 140793986

IUPAC2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1
InChIInChI=1S/C44H24N4O/c1-46-29-19-23-39-36(25-29)33-11-3-5-14-37(33)47(39)30-20-17-27(18-21-30)31-13-8-9-28(26-45)43(31)48-38-15-6-2-10-32(38)34-22-24-41-42(44(34)48)35-12-4-7-16-40(35)49-41/h2-25H
InChIKeyLLNVHGSPMYWPGB-UHFFFAOYSA-N
MW624.70 g/mol
LogP11.87
Rot. Bonds3

About 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile

2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (PubChem CID 140793986) has the molecular formula C44H24N4O and a molecular weight of 624.70 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
PubChem CID140793986
Molecular FormulaC44H24N4O
Molecular Weight624.70 g/mol
Exact Mass624.20
IUPAC Name2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1
InChIInChI=1S/C44H24N4O/c1-46-29-19-23-39-36(25-29)33-11-3-5-14-37(33)47(39)30-20-17-27(18-21-30)31-13-8-9-28(26-45)43(31)48-38-15-6-2-10-32(38)34-22-24-41-42(44(34)48)35-12-4-7-16-40(35)49-41/h2-25H
InChIKeyLLNVHGSPMYWPGB-UHFFFAOYSA-N
XLogP11.87
TPSA51.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 511.87
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

5-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140794217
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-([1]benzofuro[3,2-a]carbazol-12-yl)-3-(2-carbazol-9-yl-3,5-diisocyanophenyl)benzonitrile
CID 140793907
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
9-[3-[3-(9-isocyano-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822721
2-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-5-carbazol-9-ylbenzonitrile
CID 129290851
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyanophenyl]benzonitrile
CID 140793936
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-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155603947
3-(2-carbazol-9-ylphenyl)-2-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604462
2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-(3-fluorocarbazol-9-yl)phenyl]benzonitrile
CID 129291110

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile (CID 140793986) is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc1.
What is the InChIKey of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is LLNVHGSPMYWPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4O/c1-46-29-19-23-39-36(25-29)33-11-3-5-14-37(33)47(39)30-20-17-27(18-21-30)31-13-8-9-28(26-45)43(31)48-38-15-6-2-10-32(38)34-22-24-41-42(44(34)48)35-12-4-7-16-40(35)49-41/h2-25H.
What are the key properties of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile?
2-([1]benzofuro[3,2-a]carbazol-12-yl)-3-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile has a molecular weight of 624.70 g/mol, XLogP of 11.87, 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-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 140793986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).