1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine

C74H54N10O3 — CID 163656250

IUPAC1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine
SMILESC/C=C\C(=C/CC)c1nc(-c2ccncc2)c(C2C=Cc3oc4c(c3C2)N=C(C2=COC=CC2)CC4c2nc(-c3ccccc3)cc3c2oc2ccc(-c4c(-c5ccncc5)nc(-c5ccccc5)nc4-c4ccncc4)cc23)c(-c2ccncc2)n1
InChIInChI=1S/C74H54N10O3/c1-3-12-50(13-4-2)73-81-67(48-27-35-77-36-28-48)64(68(82-73)49-29-37-78-38-30-49)53-20-22-62-57(41-53)69-72(87-62)58(43-60(80-69)54-18-11-39-85-44-54)70-71-56(42-59(79-70)45-14-7-5-8-15-45)55-40-52(19-21-61(55)86-71)63-65(46-23-31-75-32-24-46)83-74(51-16-9-6-10-17-51)84-66(63)47-25-33-76-34-26-47/h3,5-17,19-40,42,44,53,58H,4,18,41,43H2,1-2H3/b12-3-,50-13+
InChIKeyZMIWOSNFYMGGRS-MLVSBEOCSA-N
MW1131.31 g/mol
LogP17.55
Rot. Bonds13

About 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine

1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine (PubChem CID 163656250) has the molecular formula C74H54N10O3 and a molecular weight of 1131.31 g/mol. Its IUPAC name is 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine
PubChem CID163656250
Molecular FormulaC74H54N10O3
Molecular Weight1131.31 g/mol
Exact Mass1130.44
IUPAC Name1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine
SMILESC/C=C\C(=C/CC)c1nc(-c2ccncc2)c(C2C=Cc3oc4c(c3C2)N=C(C2=COC=CC2)CC4c2nc(-c3ccccc3)cc3c2oc2ccc(-c4c(-c5ccncc5)nc(-c5ccccc5)nc4-c4ccncc4)cc23)c(-c2ccncc2)n1
InChIInChI=1S/C74H54N10O3/c1-3-12-50(13-4-2)73-81-67(48-27-35-77-36-28-48)64(68(82-73)49-29-37-78-38-30-49)53-20-22-62-57(41-53)69-72(87-62)58(43-60(80-69)54-18-11-39-85-44-54)70-71-56(42-59(79-70)45-14-7-5-8-15-45)55-40-52(19-21-61(55)86-71)63-65(46-23-31-75-32-24-46)83-74(51-16-9-6-10-17-51)84-66(63)47-25-33-76-34-26-47/h3,5-17,19-40,42,44,53,58H,4,18,41,43H2,1-2H3/b12-3-,50-13+
InChIKeyZMIWOSNFYMGGRS-MLVSBEOCSA-N
XLogP17.55
TPSA163.88 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.31
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine (CID 163656250) is 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine is C/C=C\C(=C/CC)c1nc(-c2ccncc2)c(C2C=Cc3oc4c(c3C2)N=C(C2=COC=CC2)CC4c2nc(-c3ccccc3)cc3c2oc2ccc(-c4c(-c5ccncc5)nc(-c5ccccc5)nc4-c4ccncc4)cc23)c(-c2ccncc2)n1.
What is the InChIKey of 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine?
The InChIKey is ZMIWOSNFYMGGRS-MLVSBEOCSA-N. The full InChI is InChI=1S/C74H54N10O3/c1-3-12-50(13-4-2)73-81-67(48-27-35-77-36-28-48)64(68(82-73)49-29-37-78-38-30-49)53-20-22-62-57(41-53)69-72(87-62)58(43-60(80-69)54-18-11-39-85-44-54)70-71-56(42-59(79-70)45-14-7-5-8-15-45)55-40-52(19-21-61(55)86-71)63-65(46-23-31-75-32-24-46)83-74(51-16-9-6-10-17-51)84-66(63)47-25-33-76-34-26-47/h3,5-17,19-40,42,44,53,58H,4,18,41,43H2,1-2H3/b12-3-,50-13+.
What are the key properties of 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine?
1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine has a molecular weight of 1131.31 g/mol, XLogP of 17.55, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[2-[(2Z,4E)-hepta-2,4-dien-4-yl]-4,6-dipyridin-4-ylpyrimidin-5-yl]-2-(4H-pyran-3-yl)-3,4,8,9-tetrahydro-[1]benzofuro[3,2-b]pyridin-4-yl]-3-phenyl-6-(2-phenyl-4,6-dipyridin-4-ylpyrimidin-5-yl)-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 163656250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).