2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole

C41H22N10OS — CID 141215696

IUPAC2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole
SMILESc1ccc2c(c1)Nc1c(cccc1-c1nc(-c3nncc4ccccc34)nc3nc(-c4ncco4)c(-c4cccc5nc6ccccc6nc45)nc13)S2
InChIInChI=1S/C41H22N10OS/c1-2-10-23-22(9-1)21-43-51-36(23)39-48-34(25-12-8-18-31-33(25)46-28-15-5-6-17-30(28)53-31)37-40(50-39)49-38(41-42-19-20-52-41)35(47-37)24-11-7-16-29-32(24)45-27-14-4-3-13-26(27)44-29/h1-21,46H
InChIKeyFSUHQSWJXWBXIF-UHFFFAOYSA-N
MW702.76 g/mol
LogP9.32
Rot. Bonds4

About 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole

2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole (PubChem CID 141215696) has the molecular formula C41H22N10OS and a molecular weight of 702.76 g/mol. Its IUPAC name is 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole
PubChem CID141215696
Molecular FormulaC41H22N10OS
Molecular Weight702.76 g/mol
Exact Mass702.17
IUPAC Name2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole
SMILESc1ccc2c(c1)Nc1c(cccc1-c1nc(-c3nncc4ccccc34)nc3nc(-c4ncco4)c(-c4cccc5nc6ccccc6nc45)nc13)S2
InChIInChI=1S/C41H22N10OS/c1-2-10-23-22(9-1)21-43-51-36(23)39-48-34(25-12-8-18-31-33(25)46-28-15-5-6-17-30(28)53-31)37-40(50-39)49-38(41-42-19-20-52-41)35(47-37)24-11-7-16-29-32(24)45-27-14-4-3-13-26(27)44-29/h1-21,46H
InChIKeyFSUHQSWJXWBXIF-UHFFFAOYSA-N
XLogP9.32
TPSA141.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-Isoquinolin-1-yl-4-phthalazin-1-yl-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl)-1,3-oxazole
CID 141006442

Frequently Asked Questions

What is the IUPAC name of 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole?
The IUPAC name of 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole (CID 141215696) is 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole.
What is the SMILES notation for 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole?
The canonical SMILES for 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole is c1ccc2c(c1)Nc1c(cccc1-c1nc(-c3nncc4ccccc34)nc3nc(-c4ncco4)c(-c4cccc5nc6ccccc6nc45)nc13)S2.
What is the InChIKey of 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole?
The InChIKey is FSUHQSWJXWBXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N10OS/c1-2-10-23-22(9-1)21-43-51-36(23)39-48-34(25-12-8-18-31-33(25)46-28-15-5-6-17-30(28)53-31)37-40(50-39)49-38(41-42-19-20-52-41)35(47-37)24-11-7-16-29-32(24)45-27-14-4-3-13-26(27)44-29/h1-21,46H.
What are the key properties of 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole?
2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole has a molecular weight of 702.76 g/mol, XLogP of 9.32, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-phenazin-1-yl-4-(10H-phenothiazin-1-yl)-2-phthalazin-1-ylpteridin-7-yl]-1,3-oxazole is sourced from PubChem (CID 141215696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).