5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile

C90H61N9O5 — CID 138566467

IUPAC5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
SMILESCOc1ccc2c(c1)c1cc(COc3ccc4c(c3)c3cc(OCCOc5ccc6c(c5)c5cc(OC)ccc5n6-c5cc(C#N)c(-c6ccncc6)cc5-c5ccccc5)ccc3n4-c3cc(C#N)c(-c4ccncc4)cc3C)ccc1n2-c1cc(C#N)c(-c2ccncc2)cc1-c1ccccc1
InChIInChI=1S/C90H61N9O5/c1-56-40-71(60-26-32-94-33-27-60)63(52-91)42-88(56)97-83-23-17-68(102-38-39-103-69-18-24-87-79(47-69)78-46-67(101-3)16-22-86(78)99(87)90-44-65(54-93)73(62-30-36-96-37-31-62)51-75(90)59-12-8-5-9-13-59)48-80(83)81-49-70(19-25-84(81)97)104-55-57-14-20-82-76(41-57)77-45-66(100-2)15-21-85(77)98(82)89-43-64(53-92)72(61-28-34-95-35-29-61)50-74(89)58-10-6-4-7-11-58/h4-37,40-51H,38-39,55H2,1-3H3
InChIKeyDOSABRAFTISMDP-UHFFFAOYSA-N
MW1348.54 g/mol
LogP20.48
Rot. Bonds18

About 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile

5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile (PubChem CID 138566467) has the molecular formula C90H61N9O5 and a molecular weight of 1348.54 g/mol. Its IUPAC name is 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
PubChem CID138566467
Molecular FormulaC90H61N9O5
Molecular Weight1348.54 g/mol
Exact Mass1347.48
IUPAC Name5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile
SMILESCOc1ccc2c(c1)c1cc(COc3ccc4c(c3)c3cc(OCCOc5ccc6c(c5)c5cc(OC)ccc5n6-c5cc(C#N)c(-c6ccncc6)cc5-c5ccccc5)ccc3n4-c3cc(C#N)c(-c4ccncc4)cc3C)ccc1n2-c1cc(C#N)c(-c2ccncc2)cc1-c1ccccc1
InChIInChI=1S/C90H61N9O5/c1-56-40-71(60-26-32-94-33-27-60)63(52-91)42-88(56)97-83-23-17-68(102-38-39-103-69-18-24-87-79(47-69)78-46-67(101-3)16-22-86(78)99(87)90-44-65(54-93)73(62-30-36-96-37-31-62)51-75(90)59-12-8-5-9-13-59)48-80(83)81-49-70(19-25-84(81)97)104-55-57-14-20-82-76(41-57)77-45-66(100-2)15-21-85(77)98(82)89-43-64(53-92)72(61-28-34-95-35-29-61)50-74(89)58-10-6-4-7-11-58/h4-37,40-51H,38-39,55H2,1-3H3
InChIKeyDOSABRAFTISMDP-UHFFFAOYSA-N
XLogP20.48
TPSA170.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.54
LogP ≤ 520.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?
The IUPAC name of 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile (CID 138566467) is 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?
The canonical SMILES for 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile is COc1ccc2c(c1)c1cc(COc3ccc4c(c3)c3cc(OCCOc5ccc6c(c5)c5cc(OC)ccc5n6-c5cc(C#N)c(-c6ccncc6)cc5-c5ccccc5)ccc3n4-c3cc(C#N)c(-c4ccncc4)cc3C)ccc1n2-c1cc(C#N)c(-c2ccncc2)cc1-c1ccccc1.
What is the InChIKey of 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?
The InChIKey is DOSABRAFTISMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H61N9O5/c1-56-40-71(60-26-32-94-33-27-60)63(52-91)42-88(56)97-83-23-17-68(102-38-39-103-69-18-24-87-79(47-69)78-46-67(101-3)16-22-86(78)99(87)90-44-65(54-93)73(62-30-36-96-37-31-62)51-75(90)59-12-8-5-9-13-59)48-80(83)81-49-70(19-25-84(81)97)104-55-57-14-20-82-76(41-57)77-45-66(100-2)15-21-85(77)98(82)89-43-64(53-92)72(61-28-34-95-35-29-61)50-74(89)58-10-6-4-7-11-58/h4-37,40-51H,38-39,55H2,1-3H3.
What are the key properties of 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile?
5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile has a molecular weight of 1348.54 g/mol, XLogP of 20.48, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]methoxy]-6-[2-[9-(5-cyano-2-phenyl-4-pyridin-4-ylphenyl)-6-methoxycarbazol-3-yl]oxyethoxy]carbazol-9-yl]-4-methyl-2-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 138566467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).