2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile

C44H24N6 — CID 126542247

IUPAC2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)nc4)c4c5ccccc5c5ccccc5c34)cn2)c1
InChIInChI=1S/C44H24N6/c45-23-27-17-19-47-39(21-27)37-15-13-29(25-49-37)41-35-11-5-6-12-36(35)42(30-14-16-38(50-26-30)40-22-28(24-46)18-20-48-40)44-34-10-4-2-8-32(34)31-7-1-3-9-33(31)43(41)44/h1-22,25-26H
InChIKeySBYUVYSYFLEGET-UHFFFAOYSA-N
MW636.72 g/mol
LogP10.29
Rot. Bonds4

About 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile

2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile (PubChem CID 126542247) has the molecular formula C44H24N6 and a molecular weight of 636.72 g/mol. Its IUPAC name is 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile
PubChem CID126542247
Molecular FormulaC44H24N6
Molecular Weight636.72 g/mol
Exact Mass636.21
IUPAC Name2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)nc4)c4c5ccccc5c5ccccc5c34)cn2)c1
InChIInChI=1S/C44H24N6/c45-23-27-17-19-47-39(21-27)37-15-13-29(25-49-37)41-35-11-5-6-12-36(35)42(30-14-16-38(50-26-30)40-22-28(24-46)18-20-48-40)44-34-10-4-2-8-32(34)31-7-1-3-9-33(31)43(41)44/h1-22,25-26H
InChIKeySBYUVYSYFLEGET-UHFFFAOYSA-N
XLogP10.29
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[3,5-bis[6-(4-cyano-2-pyridinyl)-3-pyridinyl]phenyl]-2-pyridinyl]pyridine-4-carbonitrile
CID 118397873
2-[5-[12-[6-(4-isocyano-2-pyridinyl)-3-pyridinyl]tetracen-5-yl]-2-pyridinyl]pyridine-4-carbonitrile
CID 140768978
2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-12-phenyl-12-azapentacyclo[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]-2-pyridinyl]pyridine-4-carbonitrile
CID 118397792
2-[5-[14-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-2-pyridinyl]pyridine-4-carbonitrile
CID 118397272
2-(5-dibenzothiophen-2-yl-2-pyridinyl)pyridine-4-carbonitrile
CID 118397435
2-[5-(9-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-2-pyridinyl]pyridine-4-carbonitrile
CID 118397550
2-[5-(7-phenylbenzo[c]carbazol-5-yl)-2-pyridinyl]pyridine-4-carbonitrile
CID 118397522
2-(5-pyren-2-yl-2-pyridinyl)pyridine-4-carbonitrile
CID 118397170
2-[5-(5,7,7-triphenylbenzo[g]fluoren-9-yl)-2-pyridinyl]pyridine-4-carbonitrile
CID 118397955
2-[4-[10-[4-(4-cyano-2-pyridinyl)phenyl]-3-phenylanthracen-9-yl]phenyl]pyridine-4-carbonitrile
CID 126541941
2-[5-[11-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]triphenylen-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carbonitrile
CID 144925313
2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile
CID 118397675

Frequently Asked Questions

What is the IUPAC name of 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile (CID 126542247) is 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile is N#Cc1ccnc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cc(C#N)ccn5)nc4)c4c5ccccc5c5ccccc5c34)cn2)c1.
What is the InChIKey of 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile?
The InChIKey is SBYUVYSYFLEGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6/c45-23-27-17-19-47-39(21-27)37-15-13-29(25-49-37)41-35-11-5-6-12-36(35)42(30-14-16-38(50-26-30)40-22-28(24-46)18-20-48-40)44-34-10-4-2-8-32(34)31-7-1-3-9-33(31)43(41)44/h1-22,25-26H.
What are the key properties of 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile?
2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile has a molecular weight of 636.72 g/mol, XLogP of 10.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[9-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]benzo[b]triphenylen-14-yl]-2-pyridinyl]pyridine-4-carbonitrile is sourced from PubChem (CID 126542247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).