4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile

C51H34N6O3 — CID 138565599

IUPAC4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
SMILESCOc1cccc2c3cccc(OCCOc4ccc5c6ccccc6n(-c6ccc(C#N)c(-c7ccncc7)c6)c5c4)c3n(-c3cc(C#N)cc(-c4ccncc4)c3)c12
InChIInChI=1S/C51H34N6O3/c1-58-48-10-4-7-43-44-8-5-11-49(51(44)57(50(43)48)39-27-33(31-52)26-37(28-39)34-16-20-54-21-17-34)60-25-24-59-40-14-15-42-41-6-2-3-9-46(41)56(47(42)30-40)38-13-12-36(32-53)45(29-38)35-18-22-55-23-19-35/h2-23,26-30H,24-25H2,1H3
InChIKeyBRLVOUAANOZWQY-UHFFFAOYSA-N
MW778.87 g/mol
LogP11.21
Rot. Bonds10

About 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile

4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile (PubChem CID 138565599) has the molecular formula C51H34N6O3 and a molecular weight of 778.87 g/mol. Its IUPAC name is 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
PubChem CID138565599
Molecular FormulaC51H34N6O3
Molecular Weight778.87 g/mol
Exact Mass778.27
IUPAC Name4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
SMILESCOc1cccc2c3cccc(OCCOc4ccc5c6ccccc6n(-c6ccc(C#N)c(-c7ccncc7)c6)c5c4)c3n(-c3cc(C#N)cc(-c4ccncc4)c3)c12
InChIInChI=1S/C51H34N6O3/c1-58-48-10-4-7-43-44-8-5-11-49(51(44)57(50(43)48)39-27-33(31-52)26-37(28-39)34-16-20-54-21-17-34)60-25-24-59-40-14-15-42-41-6-2-3-9-46(41)56(47(42)30-40)38-13-12-36(32-53)45(29-38)35-18-22-55-23-19-35/h2-23,26-30H,24-25H2,1H3
InChIKeyBRLVOUAANOZWQY-UHFFFAOYSA-N
XLogP11.21
TPSA110.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.87
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?
The IUPAC name of 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile (CID 138565599) is 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?
The canonical SMILES for 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile is COc1cccc2c3cccc(OCCOc4ccc5c6ccccc6n(-c6ccc(C#N)c(-c7ccncc7)c6)c5c4)c3n(-c3cc(C#N)cc(-c4ccncc4)c3)c12.
What is the InChIKey of 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?
The InChIKey is BRLVOUAANOZWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N6O3/c1-58-48-10-4-7-43-44-8-5-11-49(51(44)57(50(43)48)39-27-33(31-52)26-37(28-39)34-16-20-54-21-17-34)60-25-24-59-40-14-15-42-41-6-2-3-9-46(41)56(47(42)30-40)38-13-12-36(32-53)45(29-38)35-18-22-55-23-19-35/h2-23,26-30H,24-25H2,1H3.
What are the key properties of 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?
4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile has a molecular weight of 778.87 g/mol, XLogP of 11.21, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[9-(3-cyano-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-2-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 138565599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).