2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile

C36H20N4O — CID 140769444

IUPAC2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile
SMILES[C-]#[N+]c1ccnc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7cc(C#N)ccn7)c6)cc5c4c3)c2)c1
InChIInChI=1S/C36H20N4O/c1-38-30-13-15-40-34(21-30)29-7-3-5-25(18-29)27-9-11-36-32(20-27)31-19-26(8-10-35(31)41-36)24-4-2-6-28(17-24)33-16-23(22-37)12-14-39-33/h2-21H
InChIKeyGHZIMNWEEXKMIW-UHFFFAOYSA-N
MW524.58 g/mol
LogP9.47
Rot. Bonds4

About 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile

2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 140769444) has the molecular formula C36H20N4O and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile
PubChem CID140769444
Molecular FormulaC36H20N4O
Molecular Weight524.58 g/mol
Exact Mass524.16
IUPAC Name2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile
SMILES[C-]#[N+]c1ccnc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7cc(C#N)ccn7)c6)cc5c4c3)c2)c1
InChIInChI=1S/C36H20N4O/c1-38-30-13-15-40-34(21-30)29-7-3-5-25(18-29)27-9-11-36-32(20-27)31-19-26(8-10-35(31)41-36)24-4-2-6-28(17-24)33-16-23(22-37)12-14-39-33/h2-21H
InChIKeyGHZIMNWEEXKMIW-UHFFFAOYSA-N
XLogP9.47
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 59.47
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-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-4-carbonitrile
CID 140769347
2-(8-phenyldibenzofuran-2-yl)pyridine-4-carbonitrile
CID 118397985
2-[6-[10-[5-(4-isocyano-2-pyridinyl)-2-pyridinyl]-2-phenylanthracen-9-yl]-3-pyridinyl]pyridine-4-carbonitrile
CID 140769539
2-[4-[6-[4-(4-isocyano-2-pyridinyl)phenyl]-9-phenylcarbazol-3-yl]phenyl]pyridine-4-carbonitrile
CID 140769156
2-[7-(4-isocyano-2-pyridinyl)-9-phenylcarbazol-2-yl]pyridine-4-carbonitrile
CID 140769226
2-[7-(4-isocyano-2-pyridinyl)-9,9-diphenylfluoren-2-yl]pyridine-4-carbonitrile
CID 140769533
2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile
CID 118397675
9-[3-(8-isocyanodibenzofuran-2-yl)phenyl]pyrido[2,3-b]indole-3,6-dicarbonitrile
CID 140711961
8-pyridin-2-yldibenzofuran-3-carbonitrile
CID 155042702
2-[3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146543626
3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanophenyl)dibenzofuran-2-yl]benzonitrile
CID 140963211
2-[3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146543126

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile (CID 140769444) is 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile is [C-]#[N+]c1ccnc(-c2cccc(-c3ccc4oc5ccc(-c6cccc(-c7cc(C#N)ccn7)c6)cc5c4c3)c2)c1.
What is the InChIKey of 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is GHZIMNWEEXKMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4O/c1-38-30-13-15-40-34(21-30)29-7-3-5-25(18-29)27-9-11-36-32(20-27)31-19-26(8-10-35(31)41-36)24-4-2-6-28(17-24)33-16-23(22-37)12-14-39-33/h2-21H.
What are the key properties of 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile?
2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 524.58 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-[3-(4-isocyano-2-pyridinyl)phenyl]dibenzofuran-2-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 140769444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).