10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine

C48H35N5O — CID 134577994

IUPAC10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine
SMILESCc1ccc2c(c1)Oc1cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc1N2c1ccc(-c2nc(C)nc(-c3ccccn3)c2C)cc1
InChIInChI=1S/C48H35N5O/c1-30-16-24-42-45(27-30)54-46-29-35(34-19-23-39-38-13-7-8-15-41(38)52(44(39)28-34)36-11-5-4-6-12-36)20-25-43(46)53(42)37-21-17-33(18-22-37)47-31(2)48(51-32(3)50-47)40-14-9-10-26-49-40/h4-29H,1-3H3
InChIKeyXUIPIYNMQATHNQ-UHFFFAOYSA-N
MW697.84 g/mol
LogP12.47
Rot. Bonds5

About 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine

10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine (PubChem CID 134577994) has the molecular formula C48H35N5O and a molecular weight of 697.84 g/mol. Its IUPAC name is 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine.

Molecular Properties

Compound Name10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine
PubChem CID134577994
Molecular FormulaC48H35N5O
Molecular Weight697.84 g/mol
Exact Mass697.28
IUPAC Name10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine
SMILESCc1ccc2c(c1)Oc1cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc1N2c1ccc(-c2nc(C)nc(-c3ccccn3)c2C)cc1
InChIInChI=1S/C48H35N5O/c1-30-16-24-42-45(27-30)54-46-29-35(34-19-23-39-38-13-7-8-15-41(38)52(44(39)28-34)36-11-5-4-6-12-36)20-25-43(46)53(42)37-21-17-33(18-22-37)47-31(2)48(51-32(3)50-47)40-14-9-10-26-49-40/h4-29H,1-3H3
InChIKeyXUIPIYNMQATHNQ-UHFFFAOYSA-N
XLogP12.47
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine?
The IUPAC name of 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine (CID 134577994) is 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine.
What is the SMILES notation for 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine?
The canonical SMILES for 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine is Cc1ccc2c(c1)Oc1cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc1N2c1ccc(-c2nc(C)nc(-c3ccccn3)c2C)cc1.
What is the InChIKey of 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine?
The InChIKey is XUIPIYNMQATHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N5O/c1-30-16-24-42-45(27-30)54-46-29-35(34-19-23-39-38-13-7-8-15-41(38)52(44(39)28-34)36-11-5-4-6-12-36)20-25-43(46)53(42)37-21-17-33(18-22-37)47-31(2)48(51-32(3)50-47)40-14-9-10-26-49-40/h4-29H,1-3H3.
What are the key properties of 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine?
10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine has a molecular weight of 697.84 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2,5-dimethyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-3-methyl-7-(9-phenylcarbazol-2-yl)phenoxazine is sourced from PubChem (CID 134577994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).