1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine

C81H46N6O2S4 — CID 141041362

IUPAC1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine
SMILESc1ccc2c(c1)Nc1c(cccc1-c1c(-c3cccc4nc5ccccc5cc34)cc3c(-c4cccc5c4Sc4ccccc4S5)c(-c4cccc5c4Sc4ccccc4O5)c(-c4cccc5nc6ccccc6nc45)n3c1-c1cccc3c1Nc1ccccc1S3)O2
InChIInChI=1S/C81H46N6O2S4/c1-2-26-54-45(19-1)43-52-46(20-13-31-55(52)82-54)53-44-61-73(48-23-17-42-71-81(48)93-69-40-12-11-39-68(69)91-71)74(49-22-16-36-65-80(49)92-67-38-10-8-34-63(67)89-65)79(50-24-14-32-60-75(50)84-57-28-4-3-27-56(57)83-60)87(61)78(51-25-18-41-70-77(51)86-59-30-6-9-37-66(59)90-70)72(53)47-21-15-35-64-76(47)85-58-29-5-7-33-62(58)88-64/h1-44,85-86H
InChIKeyBWTFMWPRNPZMBP-UHFFFAOYSA-N
MW1263.57 g/mol
LogP23.67
Rot. Bonds6

About 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine

1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine (PubChem CID 141041362) has the molecular formula C81H46N6O2S4 and a molecular weight of 1263.57 g/mol. Its IUPAC name is 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine.

Molecular Properties

Compound Name1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine
PubChem CID141041362
Molecular FormulaC81H46N6O2S4
Molecular Weight1263.57 g/mol
Exact Mass1262.26
IUPAC Name1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine
SMILESc1ccc2c(c1)Nc1c(cccc1-c1c(-c3cccc4nc5ccccc5cc34)cc3c(-c4cccc5c4Sc4ccccc4S5)c(-c4cccc5c4Sc4ccccc4O5)c(-c4cccc5nc6ccccc6nc45)n3c1-c1cccc3c1Nc1ccccc1S3)O2
InChIInChI=1S/C81H46N6O2S4/c1-2-26-54-45(19-1)43-52-46(20-13-31-55(52)82-54)53-44-61-73(48-23-17-42-71-81(48)93-69-40-12-11-39-68(69)91-71)74(49-22-16-36-65-80(49)92-67-38-10-8-34-63(67)89-65)79(50-24-14-32-60-75(50)84-57-28-4-3-27-56(57)83-60)87(61)78(51-25-18-41-70-77(51)86-59-30-6-9-37-66(59)90-70)72(53)47-21-15-35-64-76(47)85-58-29-5-7-33-62(58)88-64/h1-44,85-86H
InChIKeyBWTFMWPRNPZMBP-UHFFFAOYSA-N
XLogP23.67
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.57
LogP ≤ 523.67
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine?
The IUPAC name of 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine (CID 141041362) is 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine.
What is the SMILES notation for 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine?
The canonical SMILES for 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine is c1ccc2c(c1)Nc1c(cccc1-c1c(-c3cccc4nc5ccccc5cc34)cc3c(-c4cccc5c4Sc4ccccc4S5)c(-c4cccc5c4Sc4ccccc4O5)c(-c4cccc5nc6ccccc6nc45)n3c1-c1cccc3c1Nc1ccccc1S3)O2.
What is the InChIKey of 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine?
The InChIKey is BWTFMWPRNPZMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H46N6O2S4/c1-2-26-54-45(19-1)43-52-46(20-13-31-55(52)82-54)53-44-61-73(48-23-17-42-71-81(48)93-69-40-12-11-39-68(69)91-71)74(49-22-16-36-65-80(49)92-67-38-10-8-34-63(67)89-65)79(50-24-14-32-60-75(50)84-57-28-4-3-27-56(57)83-60)87(61)78(51-25-18-41-70-77(51)86-59-30-6-9-37-66(59)90-70)72(53)47-21-15-35-64-76(47)85-58-29-5-7-33-62(58)88-64/h1-44,85-86H.
What are the key properties of 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine?
1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine has a molecular weight of 1263.57 g/mol, XLogP of 23.67, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-acridin-1-yl-3-phenazin-1-yl-5-(10H-phenothiazin-1-yl)-2-phenoxathiin-1-yl-1-thianthren-1-ylindolizin-6-yl]-10H-phenoxazine is sourced from PubChem (CID 141041362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).