N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline

C50H37NO2S2 — CID 144578307

IUPACN-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline
SMILESCS1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5Oc5ccccc5S6)cc4)cc3)cccc21
InChIInChI=1S/C50H37NO2S2/c1-55(2)47-20-9-7-17-44(47)53-50-42(15-11-21-48(50)55)37-26-32-40(33-27-37)51(38-28-22-35(23-29-38)34-12-4-3-5-13-34)39-30-24-36(25-31-39)41-14-10-19-46-49(41)52-43-16-6-8-18-45(43)54-46/h3-33H,1-2H3
InChIKeyIICOBRJZGFHEDK-UHFFFAOYSA-N
MW747.99 g/mol
LogP15.00
Rot. Bonds6

About N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline

N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline (PubChem CID 144578307) has the molecular formula C50H37NO2S2 and a molecular weight of 747.99 g/mol. Its IUPAC name is N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline
PubChem CID144578307
Molecular FormulaC50H37NO2S2
Molecular Weight747.99 g/mol
Exact Mass747.23
IUPAC NameN-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline
SMILESCS1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5Oc5ccccc5S6)cc4)cc3)cccc21
InChIInChI=1S/C50H37NO2S2/c1-55(2)47-20-9-7-17-44(47)53-50-42(15-11-21-48(50)55)37-26-32-40(33-27-37)51(38-28-22-35(23-29-38)34-12-4-3-5-13-34)39-30-24-36(25-31-39)41-14-10-19-46-49(41)52-43-16-6-8-18-45(43)54-46/h3-33H,1-2H3
InChIKeyIICOBRJZGFHEDK-UHFFFAOYSA-N
XLogP15.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.99
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline?
The IUPAC name of N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline (CID 144578307) is N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline is CS1(C)c2ccccc2Oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc6c5Oc5ccccc5S6)cc4)cc3)cccc21.
What is the InChIKey of N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline?
The InChIKey is IICOBRJZGFHEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37NO2S2/c1-55(2)47-20-9-7-17-44(47)53-50-42(15-11-21-48(50)55)37-26-32-40(33-27-37)51(38-28-22-35(23-29-38)34-12-4-3-5-13-34)39-30-24-36(25-31-39)41-14-10-19-46-49(41)52-43-16-6-8-18-45(43)54-46/h3-33H,1-2H3.
What are the key properties of N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline?
N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline has a molecular weight of 747.99 g/mol, XLogP of 15.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(10,10-dimethylphenoxathiin-4-yl)phenyl]-N-(4-phenoxathiin-4-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 144578307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).