2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline

C42H28N10O — CID 140976013

IUPAC2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline
SMILESc1ccc(C2(c3ccco3)C(c3ccc4ccccc4n3)=C(c3cnccn3)C(c3ncccn3)=C(c3ncc[nH]3)C2c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C42H28N10O/c1-2-10-27-26(9-1)15-16-30(50-27)37-34(31-25-43-20-21-44-31)35(39-46-18-8-19-47-39)36(40-48-22-23-49-40)38(41-51-28-11-3-4-12-29(28)52-41)42(37,33-14-7-24-53-33)32-13-5-6-17-45-32/h1-25,38H,(H,48,49)(H,51,52)
InChIKeyPRZNEHHZEDNPLH-UHFFFAOYSA-N
MW688.76 g/mol
LogP7.71
Rot. Bonds7

About 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline

2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline (PubChem CID 140976013) has the molecular formula C42H28N10O and a molecular weight of 688.76 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline
PubChem CID140976013
Molecular FormulaC42H28N10O
Molecular Weight688.76 g/mol
Exact Mass688.24
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline
SMILESc1ccc(C2(c3ccco3)C(c3ccc4ccccc4n3)=C(c3cnccn3)C(c3ncccn3)=C(c3ncc[nH]3)C2c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C42H28N10O/c1-2-10-27-26(9-1)15-16-30(50-27)37-34(31-25-43-20-21-44-31)35(39-46-18-8-19-47-39)36(40-48-22-23-49-40)38(41-51-28-11-3-4-12-29(28)52-41)42(37,33-14-7-24-53-33)32-13-5-6-17-45-32/h1-25,38H,(H,48,49)(H,51,52)
InChIKeyPRZNEHHZEDNPLH-UHFFFAOYSA-N
XLogP7.71
TPSA147.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline (CID 140976013) is 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline is c1ccc(C2(c3ccco3)C(c3ccc4ccccc4n3)=C(c3cnccn3)C(c3ncccn3)=C(c3ncc[nH]3)C2c2nc3ccccc3[nH]2)nc1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline?
The InChIKey is PRZNEHHZEDNPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N10O/c1-2-10-27-26(9-1)15-16-30(50-27)37-34(31-25-43-20-21-44-31)35(39-46-18-8-19-47-39)36(40-48-22-23-49-40)38(41-51-28-11-3-4-12-29(28)52-41)42(37,33-14-7-24-53-33)32-13-5-6-17-45-32/h1-25,38H,(H,48,49)(H,51,52).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline?
2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline has a molecular weight of 688.76 g/mol, XLogP of 7.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline is sourced from PubChem (CID 140976013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).