1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine

C34H24N8 — CID 11309233

IUPAC1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine
SMILESC1=C(n2ccc3cccnc32)C(n2ccc3cccnc32)C=C(n2ccc3cccnc32)C1n1ccc2cccnc21
InChIInChI=1S/C34H24N8/c1-5-23-9-17-39(31(23)35-13-1)27-21-29(41-19-11-25-7-3-15-37-33(25)41)30(42-20-12-26-8-4-16-38-34(26)42)22-28(27)40-18-10-24-6-2-14-36-32(24)40/h1-22,27,30H
InChIKeyBURKURBNNCUXLA-UHFFFAOYSA-N
MW544.62 g/mol
LogP6.96
Rot. Bonds4

About 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine

1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine (PubChem CID 11309233) has the molecular formula C34H24N8 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine
PubChem CID11309233
Molecular FormulaC34H24N8
Molecular Weight544.62 g/mol
Exact Mass544.21
IUPAC Name1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine
SMILESC1=C(n2ccc3cccnc32)C(n2ccc3cccnc32)C=C(n2ccc3cccnc32)C1n1ccc2cccnc21
InChIInChI=1S/C34H24N8/c1-5-23-9-17-39(31(23)35-13-1)27-21-29(41-19-11-25-7-3-15-37-33(25)41)30(42-20-12-26-8-4-16-38-34(26)42)22-28(27)40-18-10-24-6-2-14-36-32(24)40/h1-22,27,30H
InChIKeyBURKURBNNCUXLA-UHFFFAOYSA-N
XLogP6.96
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine (CID 11309233) is 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine is C1=C(n2ccc3cccnc32)C(n2ccc3cccnc32)C=C(n2ccc3cccnc32)C1n1ccc2cccnc21.
What is the InChIKey of 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is BURKURBNNCUXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N8/c1-5-23-9-17-39(31(23)35-13-1)27-21-29(41-19-11-25-7-3-15-37-33(25)41)30(42-20-12-26-8-4-16-38-34(26)42)22-28(27)40-18-10-24-6-2-14-36-32(24)40/h1-22,27,30H.
What are the key properties of 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine?
1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 544.62 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,5-tris(pyrrolo[2,3-b]pyridin-1-yl)cyclohexa-2,5-dien-1-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 11309233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).