10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine

C47H35N5O — CID 121244889

IUPAC10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)n(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)n3)cc2)c2ccccc21
InChIInChI=1S/C47H35N5O/c1-47(2)37-16-6-8-18-39(37)50(40-19-9-7-17-38(40)47)34-26-24-32(25-27-34)45-48-46(33-14-4-3-5-15-33)52(49-45)36-30-28-35(29-31-36)51-41-20-10-12-22-43(41)53-44-23-13-11-21-42(44)51/h3-31H,1-2H3
InChIKeyZVHZIJDQPYXVHY-UHFFFAOYSA-N
MW685.83 g/mol
LogP12.29
Rot. Bonds5

About 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine

10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine (PubChem CID 121244889) has the molecular formula C47H35N5O and a molecular weight of 685.83 g/mol. Its IUPAC name is 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine
PubChem CID121244889
Molecular FormulaC47H35N5O
Molecular Weight685.83 g/mol
Exact Mass685.28
IUPAC Name10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine
SMILESCC1(C)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)n(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)n3)cc2)c2ccccc21
InChIInChI=1S/C47H35N5O/c1-47(2)37-16-6-8-18-39(37)50(40-19-9-7-17-38(40)47)34-26-24-32(25-27-34)45-48-46(33-14-4-3-5-15-33)52(49-45)36-30-28-35(29-31-36)51-41-20-10-12-22-43(41)53-44-23-13-11-21-42(44)51/h3-31H,1-2H3
InChIKeyZVHZIJDQPYXVHY-UHFFFAOYSA-N
XLogP12.29
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine?
The IUPAC name of 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine (CID 121244889) is 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine is CC1(C)c2ccccc2N(c2ccc(-c3nc(-c4ccccc4)n(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)n3)cc2)c2ccccc21.
What is the InChIKey of 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine?
The InChIKey is ZVHZIJDQPYXVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N5O/c1-47(2)37-16-6-8-18-39(37)50(40-19-9-7-17-38(40)47)34-26-24-32(25-27-34)45-48-46(33-14-4-3-5-15-33)52(49-45)36-30-28-35(29-31-36)51-41-20-10-12-22-43(41)53-44-23-13-11-21-42(44)51/h3-31H,1-2H3.
What are the key properties of 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine?
10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine has a molecular weight of 685.83 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-triazol-1-yl]phenyl]phenoxazine is sourced from PubChem (CID 121244889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).