N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine

C38H28N2O2S — CID 118134088

IUPACN-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine
SMILESCC1(C)c2ccccc2Oc2c(N(c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)c3cccnc3)cccc21
InChIInChI=1S/C38H28N2O2S/c1-38(2)29-12-3-4-15-32(29)41-37-30(38)13-8-14-31(37)40(27-10-9-23-39-24-27)26-21-19-25(20-22-26)28-11-7-18-35-36(28)42-33-16-5-6-17-34(33)43-35/h3-24H,1-2H3
InChIKeyIDHPDWHOFQYQJA-UHFFFAOYSA-N
MW576.72 g/mol
LogP10.91
Rot. Bonds4

About N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine

N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine (PubChem CID 118134088) has the molecular formula C38H28N2O2S and a molecular weight of 576.72 g/mol. Its IUPAC name is N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine
PubChem CID118134088
Molecular FormulaC38H28N2O2S
Molecular Weight576.72 g/mol
Exact Mass576.19
IUPAC NameN-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine
SMILESCC1(C)c2ccccc2Oc2c(N(c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)c3cccnc3)cccc21
InChIInChI=1S/C38H28N2O2S/c1-38(2)29-12-3-4-15-32(29)41-37-30(38)13-8-14-31(37)40(27-10-9-23-39-24-27)26-21-19-25(20-22-26)28-11-7-18-35-36(28)42-33-16-5-6-17-34(33)43-35/h3-24H,1-2H3
InChIKeyIDHPDWHOFQYQJA-UHFFFAOYSA-N
XLogP10.91
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine?
The IUPAC name of N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine (CID 118134088) is N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine.
What is the SMILES notation for N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine?
The canonical SMILES for N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine is CC1(C)c2ccccc2Oc2c(N(c3ccc(-c4cccc5c4Oc4ccccc4S5)cc3)c3cccnc3)cccc21.
What is the InChIKey of N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine?
The InChIKey is IDHPDWHOFQYQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O2S/c1-38(2)29-12-3-4-15-32(29)41-37-30(38)13-8-14-31(37)40(27-10-9-23-39-24-27)26-21-19-25(20-22-26)28-11-7-18-35-36(28)42-33-16-5-6-17-34(33)43-35/h3-24H,1-2H3.
What are the key properties of N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine?
N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine has a molecular weight of 576.72 g/mol, XLogP of 10.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylxanthen-4-yl)-N-(4-phenoxathiin-4-ylphenyl)pyridin-3-amine is sourced from PubChem (CID 118134088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).