1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline

C50H33N3O2 — CID 141052853

IUPAC1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline
SMILESc1ccc(C2C(c3cccc4ccccc34)=C(c3nccc4ccccc34)C(c3cc4ccccc4[nH]3)=C(c3ccco3)N2c2cc3ccccc3o2)cc1
InChIInChI=1S/C50H33N3O2/c1-2-16-34(17-3-1)49-45(39-23-12-20-32-14-4-8-21-37(32)39)47(48-38-22-9-5-15-33(38)27-28-51-48)46(41-30-35-18-6-10-24-40(35)52-41)50(43-26-13-29-54-43)53(49)44-31-36-19-7-11-25-42(36)55-44/h1-31,49,52H
InChIKeyJOOPSPIADQQXBW-UHFFFAOYSA-N
MW707.83 g/mol
LogP12.95
Rot. Bonds6

About 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline

1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline (PubChem CID 141052853) has the molecular formula C50H33N3O2 and a molecular weight of 707.83 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline
PubChem CID141052853
Molecular FormulaC50H33N3O2
Molecular Weight707.83 g/mol
Exact Mass707.26
IUPAC Name1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline
SMILESc1ccc(C2C(c3cccc4ccccc34)=C(c3nccc4ccccc34)C(c3cc4ccccc4[nH]3)=C(c3ccco3)N2c2cc3ccccc3o2)cc1
InChIInChI=1S/C50H33N3O2/c1-2-16-34(17-3-1)49-45(39-23-12-20-32-14-4-8-21-37(32)39)47(48-38-22-9-5-15-33(38)27-28-51-48)46(41-30-35-18-6-10-24-40(35)52-41)50(43-26-13-29-54-43)53(49)44-31-36-19-7-11-25-42(36)55-44/h1-31,49,52H
InChIKeyJOOPSPIADQQXBW-UHFFFAOYSA-N
XLogP12.95
TPSA58.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline (CID 141052853) is 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline is c1ccc(C2C(c3cccc4ccccc34)=C(c3nccc4ccccc34)C(c3cc4ccccc4[nH]3)=C(c3ccco3)N2c2cc3ccccc3o2)cc1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline?
The InChIKey is JOOPSPIADQQXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O2/c1-2-16-34(17-3-1)49-45(39-23-12-20-32-14-4-8-21-37(32)39)47(48-38-22-9-5-15-33(38)27-28-51-48)46(41-30-35-18-6-10-24-40(35)52-41)50(43-26-13-29-54-43)53(49)44-31-36-19-7-11-25-42(36)55-44/h1-31,49,52H.
What are the key properties of 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline?
1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline has a molecular weight of 707.83 g/mol, XLogP of 12.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)-6-(furan-2-yl)-5-(1H-indol-2-yl)-3-naphthalen-1-yl-2-phenyl-2H-pyridin-4-yl]isoquinoline is sourced from PubChem (CID 141052853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).