1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine

C48H29N5OS — CID 141218250

IUPAC1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine
SMILESc1ccc2c(c1)Nc1c(cccc1-c1c3c(cc(-c4cccc5c4[nH]c4ccccc45)c1-c1cccc4nc5ccccc5nc14)Sc1ccccc1N3)O2
InChIInChI=1S/C48H29N5OS/c1-2-17-33-27(12-1)28-13-9-14-29(45(28)50-33)32-26-42-48(53-37-21-6-8-25-41(37)55-42)44(31-16-11-24-40-47(31)52-36-20-5-7-23-39(36)54-40)43(32)30-15-10-22-38-46(30)51-35-19-4-3-18-34(35)49-38/h1-26,50,52-53H
InChIKeyAVGVULUDJZMYMI-UHFFFAOYSA-N
MW723.86 g/mol
LogP13.48
Rot. Bonds3

About 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine

1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine (PubChem CID 141218250) has the molecular formula C48H29N5OS and a molecular weight of 723.86 g/mol. Its IUPAC name is 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine.

Molecular Properties

Compound Name1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine
PubChem CID141218250
Molecular FormulaC48H29N5OS
Molecular Weight723.86 g/mol
Exact Mass723.21
IUPAC Name1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine
SMILESc1ccc2c(c1)Nc1c(cccc1-c1c3c(cc(-c4cccc5c4[nH]c4ccccc45)c1-c1cccc4nc5ccccc5nc14)Sc1ccccc1N3)O2
InChIInChI=1S/C48H29N5OS/c1-2-17-33-27(12-1)28-13-9-14-29(45(28)50-33)32-26-42-48(53-37-21-6-8-25-41(37)55-42)44(31-16-11-24-40-47(31)52-36-20-5-7-23-39(36)54-40)43(32)30-15-10-22-38-46(30)51-35-19-4-3-18-34(35)49-38/h1-26,50,52-53H
InChIKeyAVGVULUDJZMYMI-UHFFFAOYSA-N
XLogP13.48
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.86
LogP ≤ 513.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine?
The IUPAC name of 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine (CID 141218250) is 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine.
What is the SMILES notation for 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine?
The canonical SMILES for 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine is c1ccc2c(c1)Nc1c(cccc1-c1c3c(cc(-c4cccc5c4[nH]c4ccccc45)c1-c1cccc4nc5ccccc5nc14)Sc1ccccc1N3)O2.
What is the InChIKey of 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine?
The InChIKey is AVGVULUDJZMYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5OS/c1-2-17-33-27(12-1)28-13-9-14-29(45(28)50-33)32-26-42-48(53-37-21-6-8-25-41(37)55-42)44(31-16-11-24-40-47(31)52-36-20-5-7-23-39(36)54-40)43(32)30-15-10-22-38-46(30)51-35-19-4-3-18-34(35)49-38/h1-26,50,52-53H.
What are the key properties of 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine?
1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine has a molecular weight of 723.86 g/mol, XLogP of 13.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9H-carbazol-1-yl)-2-phenazin-1-yl-10H-phenothiazin-1-yl]-10H-phenoxazine is sourced from PubChem (CID 141218250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).