3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile

C37H20N4O — CID 163545521

IUPAC3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccccc3)cnc2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C37H20N4O/c1-39-31-18-24(28-17-25(22-40-32(28)21-38)23-9-3-2-4-10-23)15-16-34(31)41-33-13-7-5-11-26(33)29-19-30-27-12-6-8-14-36(27)42-37(30)20-35(29)41/h2-20,22H
InChIKeyLEUNDDAMYAHFKK-UHFFFAOYSA-N
MW536.59 g/mol
LogP9.83
Rot. Bonds3

About 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile

3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile (PubChem CID 163545521) has the molecular formula C37H20N4O and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile
PubChem CID163545521
Molecular FormulaC37H20N4O
Molecular Weight536.59 g/mol
Exact Mass536.16
IUPAC Name3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccccc3)cnc2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C37H20N4O/c1-39-31-18-24(28-17-25(22-40-32(28)21-38)23-9-3-2-4-10-23)15-16-34(31)41-33-13-7-5-11-26(33)29-19-30-27-12-6-8-14-36(27)42-37(30)20-35(29)41/h2-20,22H
InChIKeyLEUNDDAMYAHFKK-UHFFFAOYSA-N
XLogP9.83
TPSA59.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 59.83
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

3-[3-isocyano-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-5-phenylpyridine-2-carbonitrile
CID 163858969
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163722504
3-[3-cyano-4-(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]-5-phenylpyridine-2-carbonitrile
CID 167012503
3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile
CID 167415893
2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163970848
3-[2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-cyanophenyl]-4-carbazol-9-ylbenzonitrile
CID 129300202
3-([1]benzofuro[3,2-a]carbazol-12-yl)-5-phenylpyridine-2-carbonitrile
CID 163657438
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253018
3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(3-carbazol-9-yl-4-isocyanophenyl)benzonitrile
CID 140794303
2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-5-carbazol-9-ylbenzonitrile;7-[2-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[2,3-b]carbazole;5-[2-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;14-[2-(4-carbazol-9-yl-3-isocyanophenyl)phenyl]-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-nonaene
CID 159729140
3-([1]benzofuro[3,2-b]carbazol-11-yl)-2-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-3-cyanophenyl]-4-isocyanobenzonitrile
CID 167381379
7-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]carbazole
CID 153460323

Frequently Asked Questions

What is the IUPAC name of 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile?
The IUPAC name of 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile (CID 163545521) is 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile.
What is the SMILES notation for 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile?
The canonical SMILES for 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile is [C-]#[N+]c1cc(-c2cc(-c3ccccc3)cnc2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13.
What is the InChIKey of 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile?
The InChIKey is LEUNDDAMYAHFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4O/c1-39-31-18-24(28-17-25(22-40-32(28)21-38)23-9-3-2-4-10-23)15-16-34(31)41-33-13-7-5-11-26(33)29-19-30-27-12-6-8-14-36(27)42-37(30)20-35(29)41/h2-20,22H.
What are the key properties of 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile?
3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile has a molecular weight of 536.59 g/mol, XLogP of 9.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile is sourced from PubChem (CID 163545521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).