10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine

C37H30N4O — CID 118528361

IUPAC10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
SMILESCCc1ccc(-c2nc(-c3ccc(CC)cc3)nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)n2)cc1
InChIInChI=1S/C37H30N4O/c1-3-25-13-17-27(18-14-25)35-38-36(28-19-15-26(4-2)16-20-28)40-37(39-35)29-21-23-30(24-22-29)41-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)41/h5-24H,3-4H2,1-2H3
InChIKeyWPDPEWHVRSILQQ-UHFFFAOYSA-N
MW546.67 g/mol
LogP9.57
Rot. Bonds6

About 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine

10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine (PubChem CID 118528361) has the molecular formula C37H30N4O and a molecular weight of 546.67 g/mol. Its IUPAC name is 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
PubChem CID118528361
Molecular FormulaC37H30N4O
Molecular Weight546.67 g/mol
Exact Mass546.24
IUPAC Name10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
SMILESCCc1ccc(-c2nc(-c3ccc(CC)cc3)nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)n2)cc1
InChIInChI=1S/C37H30N4O/c1-3-25-13-17-27(18-14-25)35-38-36(28-19-15-26(4-2)16-20-28)40-37(39-35)29-21-23-30(24-22-29)41-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)41/h5-24H,3-4H2,1-2H3
InChIKeyWPDPEWHVRSILQQ-UHFFFAOYSA-N
XLogP9.57
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?
The IUPAC name of 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine (CID 118528361) is 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine is CCc1ccc(-c2nc(-c3ccc(CC)cc3)nc(-c3ccc(N4c5ccccc5Oc5ccccc54)cc3)n2)cc1.
What is the InChIKey of 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?
The InChIKey is WPDPEWHVRSILQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O/c1-3-25-13-17-27(18-14-25)35-38-36(28-19-15-26(4-2)16-20-28)40-37(39-35)29-21-23-30(24-22-29)41-31-9-5-7-11-33(31)42-34-12-8-6-10-32(34)41/h5-24H,3-4H2,1-2H3.
What are the key properties of 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine?
10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine has a molecular weight of 546.67 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine is sourced from PubChem (CID 118528361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).