1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide

C59H37N9O6 — CID 140904517

IUPAC1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide
SMILESCN(C(=O)c1cc(C(=O)Nc2ccc(-c3ccc4c(n3)oc3ccccc34)nc2)cc(C(=O)N(C)c2ccc(-c3ccc4c(n3)oc3ccccc34)nc2)c1)c1ccc(-c2ccc3c(n2)oc2ccccc23)nc1
InChIInChI=1S/C59H37N9O6/c1-67(37-16-22-46(61-31-37)49-25-19-43-40-10-4-7-13-52(40)73-56(43)65-49)58(70)34-27-33(54(69)63-36-15-21-45(60-30-36)48-24-18-42-39-9-3-6-12-51(39)72-55(42)64-48)28-35(29-34)59(71)68(2)38-17-23-47(62-32-38)50-26-20-44-41-11-5-8-14-53(41)74-57(44)66-50/h3-32H,1-2H3,(H,63,69)
InChIKeySPHZEDFFFYNLPO-UHFFFAOYSA-N
MW968.00 g/mol
LogP12.56
Rot. Bonds9

About 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide (PubChem CID 140904517) has the molecular formula C59H37N9O6 and a molecular weight of 968.00 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide
PubChem CID140904517
Molecular FormulaC59H37N9O6
Molecular Weight968.00 g/mol
Exact Mass967.29
IUPAC Name1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide
SMILESCN(C(=O)c1cc(C(=O)Nc2ccc(-c3ccc4c(n3)oc3ccccc34)nc2)cc(C(=O)N(C)c2ccc(-c3ccc4c(n3)oc3ccccc34)nc2)c1)c1ccc(-c2ccc3c(n2)oc2ccccc23)nc1
InChIInChI=1S/C59H37N9O6/c1-67(37-16-22-46(61-31-37)49-25-19-43-40-10-4-7-13-52(40)73-56(43)65-49)58(70)34-27-33(54(69)63-36-15-21-45(60-30-36)48-24-18-42-39-9-3-6-12-51(39)72-55(42)64-48)28-35(29-34)59(71)68(2)38-17-23-47(62-32-38)50-26-20-44-41-11-5-8-14-53(41)74-57(44)66-50/h3-32H,1-2H3,(H,63,69)
InChIKeySPHZEDFFFYNLPO-UHFFFAOYSA-N
XLogP12.56
TPSA186.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.00
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide (CID 140904517) is 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide is CN(C(=O)c1cc(C(=O)Nc2ccc(-c3ccc4c(n3)oc3ccccc34)nc2)cc(C(=O)N(C)c2ccc(-c3ccc4c(n3)oc3ccccc34)nc2)c1)c1ccc(-c2ccc3c(n2)oc2ccccc23)nc1.
What is the InChIKey of 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide?
The InChIKey is SPHZEDFFFYNLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N9O6/c1-67(37-16-22-46(61-31-37)49-25-19-43-40-10-4-7-13-52(40)73-56(43)65-49)58(70)34-27-33(54(69)63-36-15-21-45(60-30-36)48-24-18-42-39-9-3-6-12-51(39)72-55(42)64-48)28-35(29-34)59(71)68(2)38-17-23-47(62-32-38)50-26-20-44-41-11-5-8-14-53(41)74-57(44)66-50/h3-32H,1-2H3,(H,63,69).
What are the key properties of 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide has a molecular weight of 968.00 g/mol, XLogP of 12.56, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[6-([1]benzofuro[2,3-b]pyridin-2-yl)-3-pyridinyl]-1-N,3-N-dimethylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 140904517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).