3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline

C52H35N5OS — CID 154990008

IUPAC3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccncc3)cc2)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C52H35N5OS/c1-5-13-49-45(9-1)56(46-10-2-6-14-50(46)58-49)43-33-42(34-44(35-43)57-47-11-3-7-15-51(47)59-52-16-8-4-12-48(52)57)55(40-21-17-36(18-22-40)38-25-29-53-30-26-38)41-23-19-37(20-24-41)39-27-31-54-32-28-39/h1-35H
InChIKeyPQQLTMRXINHFFC-UHFFFAOYSA-N
MW777.95 g/mol
LogP14.79
Rot. Bonds7

About 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline

3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline (PubChem CID 154990008) has the molecular formula C52H35N5OS and a molecular weight of 777.95 g/mol. Its IUPAC name is 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline.

Molecular Properties

Compound Name3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline
PubChem CID154990008
Molecular FormulaC52H35N5OS
Molecular Weight777.95 g/mol
Exact Mass777.26
IUPAC Name3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccncc3)cc2)cc(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C52H35N5OS/c1-5-13-49-45(9-1)56(46-10-2-6-14-50(46)58-49)43-33-42(34-44(35-43)57-47-11-3-7-15-51(47)59-52-16-8-4-12-48(52)57)55(40-21-17-36(18-22-40)38-25-29-53-30-26-38)41-23-19-37(20-24-41)39-27-31-54-32-28-39/h1-35H
InChIKeyPQQLTMRXINHFFC-UHFFFAOYSA-N
XLogP14.79
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.95
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline?
The IUPAC name of 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline (CID 154990008) is 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline.
What is the SMILES notation for 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline?
The canonical SMILES for 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline is c1ccc2c(c1)Oc1ccccc1N2c1cc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccncc3)cc2)cc(N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline?
The InChIKey is PQQLTMRXINHFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N5OS/c1-5-13-49-45(9-1)56(46-10-2-6-14-50(46)58-49)43-33-42(34-44(35-43)57-47-11-3-7-15-51(47)59-52-16-8-4-12-48(52)57)55(40-21-17-36(18-22-40)38-25-29-53-30-26-38)41-23-19-37(20-24-41)39-27-31-54-32-28-39/h1-35H.
What are the key properties of 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline?
3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline has a molecular weight of 777.95 g/mol, XLogP of 14.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenothiazin-10-yl-5-phenoxazin-10-yl-N,N-bis(4-pyridin-4-ylphenyl)aniline is sourced from PubChem (CID 154990008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).