N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine

C37H27N3OS2 — CID 118134042

IUPACN-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine
SMILESCC1(C)c2ccccc2Oc2c(N(c3cnc(-c4ccccc4)cn3)c3cccc4c3Sc3ccccc3S4)cccc21
InChIInChI=1S/C37H27N3OS2/c1-37(2)25-14-6-7-18-30(25)41-35-26(37)15-10-16-28(35)40(34-23-38-27(22-39-34)24-12-4-3-5-13-24)29-17-11-21-33-36(29)43-32-20-9-8-19-31(32)42-33/h3-23H,1-2H3
InChIKeyVNLRSMPWXNNNLJ-UHFFFAOYSA-N
MW593.78 g/mol
LogP10.66
Rot. Bonds4

About N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine

N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine (PubChem CID 118134042) has the molecular formula C37H27N3OS2 and a molecular weight of 593.78 g/mol. Its IUPAC name is N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine.

Molecular Properties

Compound NameN-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine
PubChem CID118134042
Molecular FormulaC37H27N3OS2
Molecular Weight593.78 g/mol
Exact Mass593.16
IUPAC NameN-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine
SMILESCC1(C)c2ccccc2Oc2c(N(c3cnc(-c4ccccc4)cn3)c3cccc4c3Sc3ccccc3S4)cccc21
InChIInChI=1S/C37H27N3OS2/c1-37(2)25-14-6-7-18-30(25)41-35-26(37)15-10-16-28(35)40(34-23-38-27(22-39-34)24-12-4-3-5-13-24)29-17-11-21-33-36(29)43-32-20-9-8-19-31(32)42-33/h3-23H,1-2H3
InChIKeyVNLRSMPWXNNNLJ-UHFFFAOYSA-N
XLogP10.66
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine?
The IUPAC name of N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine (CID 118134042) is N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine.
What is the SMILES notation for N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine?
The canonical SMILES for N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine is CC1(C)c2ccccc2Oc2c(N(c3cnc(-c4ccccc4)cn3)c3cccc4c3Sc3ccccc3S4)cccc21.
What is the InChIKey of N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine?
The InChIKey is VNLRSMPWXNNNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3OS2/c1-37(2)25-14-6-7-18-30(25)41-35-26(37)15-10-16-28(35)40(34-23-38-27(22-39-34)24-12-4-3-5-13-24)29-17-11-21-33-36(29)43-32-20-9-8-19-31(32)42-33/h3-23H,1-2H3.
What are the key properties of N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine?
N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine has a molecular weight of 593.78 g/mol, XLogP of 10.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylxanthen-4-yl)-5-phenyl-N-thianthren-1-ylpyrazin-2-amine is sourced from PubChem (CID 118134042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).