N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine

C37H29N3OS — CID 158983863

IUPACN,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine
SMILESCN(C)c1ccnc(-c2cccc(Oc3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)c2)c1
InChIInChI=1S/C37H29N3OS/c1-40(2)28-20-22-38-33(25-28)26-11-9-13-29(23-26)41-30-14-10-12-27(24-30)37(36-19-7-8-21-39-36)31-15-3-5-17-34(31)42-35-18-6-4-16-32(35)37/h3-25H,1-2H3
InChIKeyHBLYYVVCWYOXFA-UHFFFAOYSA-N
MW563.73 g/mol
LogP8.85
Rot. Bonds6

About N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine

N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine (PubChem CID 158983863) has the molecular formula C37H29N3OS and a molecular weight of 563.73 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine
PubChem CID158983863
Molecular FormulaC37H29N3OS
Molecular Weight563.73 g/mol
Exact Mass563.20
IUPAC NameN,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine
SMILESCN(C)c1ccnc(-c2cccc(Oc3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)c2)c1
InChIInChI=1S/C37H29N3OS/c1-40(2)28-20-22-38-33(25-28)26-11-9-13-29(23-26)41-30-14-10-12-27(24-30)37(36-19-7-8-21-39-36)31-15-3-5-17-34(31)42-35-18-6-4-16-32(35)37/h3-25H,1-2H3
InChIKeyHBLYYVVCWYOXFA-UHFFFAOYSA-N
XLogP8.85
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]pyridine
CID 158341283
2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]quinoline
CID 158403134
(1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
CID 160512173
4-tert-butyl-2-[3-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]-5-(2,4,6-trimethylphenyl)phenyl]pyridine
CID 159029308
2-[3-[3-(1-pyridin-2-ylcyclopentyl)phenoxy]phenyl]pyridine
CID 140716800
N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylfluoren-9-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]pyridin-4-amine;platinum(2+)
CID 162461898
4-tert-butyl-2-[5-[3-(9-pyridin-2-ylfluoren-9-yl)phenoxy]furan-3-yl]pyridine
CID 157130498
2-[3-[3-(10-phenyl-9-pyridin-2-ylacridin-9-yl)phenoxy]phenyl]-1,3-benzothiazole
CID 160845402
2-[3-(3-pyridin-2-yloxyphenoxy)phenyl]pyridine
CID 67464516
9-[3-[3-isoquinolin-3-yl-5-(2,4,6-trimethylphenyl)phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine
CID 158345600
2-[3,6-ditert-butyl-9-[3-[3-(1-methylimidazol-2-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140715658
2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716419

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine?
The IUPAC name of N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine (CID 158983863) is N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine.
What is the SMILES notation for N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine?
The canonical SMILES for N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine is CN(C)c1ccnc(-c2cccc(Oc3cccc(C4(c5ccccn5)c5ccccc5Sc5ccccc54)c3)c2)c1.
What is the InChIKey of N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine?
The InChIKey is HBLYYVVCWYOXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3OS/c1-40(2)28-20-22-38-33(25-28)26-11-9-13-29(23-26)41-30-14-10-12-27(24-30)37(36-19-7-8-21-39-36)31-15-3-5-17-34(31)42-35-18-6-4-16-32(35)37/h3-25H,1-2H3.
What are the key properties of N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine?
N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine has a molecular weight of 563.73 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]pyridin-4-amine is sourced from PubChem (CID 158983863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).