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

C58H40N6O3 — CID 138565504

IUPAC4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile
SMILESCOc1cccc2c3cccc(OCCOc4ccc5c6ccccc6n(-c6cc(-c7ccncc7)c(C#N)cc6C)c5c4)c3n(-c3cc(-c4ccncc4)c(C#N)cc3-c3ccccc3)c12
InChIInChI=1S/C58H40N6O3/c1-37-30-41(35-59)48(39-20-24-61-25-21-39)33-52(37)63-51-15-7-6-12-44(51)45-19-18-43(32-53(45)63)66-28-29-67-56-17-9-14-47-46-13-8-16-55(65-2)57(46)64(58(47)56)54-34-49(40-22-26-62-27-23-40)42(36-60)31-50(54)38-10-4-3-5-11-38/h3-27,30-34H,28-29H2,1-2H3
InChIKeyGBUTXCUBOJFKLW-UHFFFAOYSA-N
MW869.00 g/mol
LogP13.19
Rot. Bonds11

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

4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile (PubChem CID 138565504) has the molecular formula C58H40N6O3 and a molecular weight of 869.00 g/mol. Its IUPAC name is 4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile
PubChem CID138565504
Molecular FormulaC58H40N6O3
Molecular Weight869.00 g/mol
Exact Mass868.32
IUPAC Name4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile
SMILESCOc1cccc2c3cccc(OCCOc4ccc5c6ccccc6n(-c6cc(-c7ccncc7)c(C#N)cc6C)c5c4)c3n(-c3cc(-c4ccncc4)c(C#N)cc3-c3ccccc3)c12
InChIInChI=1S/C58H40N6O3/c1-37-30-41(35-59)48(39-20-24-61-25-21-39)33-52(37)63-51-15-7-6-12-44(51)45-19-18-43(32-53(45)63)66-28-29-67-56-17-9-14-47-46-13-8-16-55(65-2)57(46)64(58(47)56)54-34-49(40-22-26-62-27-23-40)42(36-60)31-50(54)38-10-4-3-5-11-38/h3-27,30-34H,28-29H2,1-2H3
InChIKeyGBUTXCUBOJFKLW-UHFFFAOYSA-N
XLogP13.19
TPSA110.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.00
LogP ≤ 513.19
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-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile?
The IUPAC name of 4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile (CID 138565504) is 4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile?
The canonical SMILES for 4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile is COc1cccc2c3cccc(OCCOc4ccc5c6ccccc6n(-c6cc(-c7ccncc7)c(C#N)cc6C)c5c4)c3n(-c3cc(-c4ccncc4)c(C#N)cc3-c3ccccc3)c12.
What is the InChIKey of 4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile?
The InChIKey is GBUTXCUBOJFKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N6O3/c1-37-30-41(35-59)48(39-20-24-61-25-21-39)33-52(37)63-51-15-7-6-12-44(51)45-19-18-43(32-53(45)63)66-28-29-67-56-17-9-14-47-46-13-8-16-55(65-2)57(46)64(58(47)56)54-34-49(40-22-26-62-27-23-40)42(36-60)31-50(54)38-10-4-3-5-11-38/h3-27,30-34H,28-29H2,1-2H3.
What are the key properties of 4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile?
4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile has a molecular weight of 869.00 g/mol, XLogP of 13.19, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[9-(4-cyano-2-phenyl-5-pyridin-4-ylphenyl)-8-methoxycarbazol-1-yl]oxyethoxy]carbazol-9-yl]-5-methyl-2-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 138565504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).