3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine

C57H39BrN6O — CID 165381560

IUPAC3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine
SMILESBrc1c(N(c2ccccc2)c2ccccc2)cc2c(c1N(c1ccccc1)c1ccccc1)Oc1ccccc1N2c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C57H39BrN6O/c58-52-49(62(43-25-11-3-12-26-43)44-27-13-4-14-28-44)39-50-54(53(52)63(45-29-15-5-16-30-45)46-31-17-6-18-32-46)65-51-34-20-19-33-48(51)64(50)47-37-35-42(36-38-47)57-60-55(40-21-7-1-8-22-40)59-56(61-57)41-23-9-2-10-24-41/h1-39H
InChIKeyOTQPGOFNYJYKOD-UHFFFAOYSA-N
MW903.88 g/mol
LogP16.15
Rot. Bonds10

About 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine

3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine (PubChem CID 165381560) has the molecular formula C57H39BrN6O and a molecular weight of 903.88 g/mol. Its IUPAC name is 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine.

Molecular Properties

Compound Name3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine
PubChem CID165381560
Molecular FormulaC57H39BrN6O
Molecular Weight903.88 g/mol
Exact Mass902.24
IUPAC Name3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine
SMILESBrc1c(N(c2ccccc2)c2ccccc2)cc2c(c1N(c1ccccc1)c1ccccc1)Oc1ccccc1N2c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C57H39BrN6O/c58-52-49(62(43-25-11-3-12-26-43)44-27-13-4-14-28-44)39-50-54(53(52)63(45-29-15-5-16-30-45)46-31-17-6-18-32-46)65-51-34-20-19-33-48(51)64(50)47-37-35-42(36-38-47)57-60-55(40-21-7-1-8-22-40)59-56(61-57)41-23-9-2-10-24-41/h1-39H
InChIKeyOTQPGOFNYJYKOD-UHFFFAOYSA-N
XLogP16.15
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.88
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine with MolForge

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Related Compounds

3-bromo-2-phenoxy-N,N,10-triphenylphenoxazin-4-amine
CID 165381697
10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528356
10-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528381
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine
CID 129291614
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenothiazin-10-ylphenoxazine
CID 118528373
10-[4-[4,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528556
10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528361
10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenoxazin-10-ylphenyl]phenoxazine;10-[3-phenoxazin-10-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine;10-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
CID 159209827
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenoxazin-10-ylphenoxazine
CID 163735703
3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethyl-10-phenylacridin-2-yl]-10-phenylphenoxazine
CID 134579019
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(10-phenylphenothiazin-3-yl)phenoxazine
CID 118528360
10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenoxazine;10-[3-phenoxazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine;10-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine;10-[4-(6-phenyl-2-pyridinyl)phenyl]phenoxazine
CID 159777799

Frequently Asked Questions

What is the IUPAC name of 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine?
The IUPAC name of 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine (CID 165381560) is 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine.
What is the SMILES notation for 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine?
The canonical SMILES for 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine is Brc1c(N(c2ccccc2)c2ccccc2)cc2c(c1N(c1ccccc1)c1ccccc1)Oc1ccccc1N2c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine?
The InChIKey is OTQPGOFNYJYKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39BrN6O/c58-52-49(62(43-25-11-3-12-26-43)44-27-13-4-14-28-44)39-50-54(53(52)63(45-29-15-5-16-30-45)46-31-17-6-18-32-46)65-51-34-20-19-33-48(51)64(50)47-37-35-42(36-38-47)57-60-55(40-21-7-1-8-22-40)59-56(61-57)41-23-9-2-10-24-41/h1-39H.
What are the key properties of 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine?
3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine has a molecular weight of 903.88 g/mol, XLogP of 16.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-N,2-N,4-N,4-N-tetraphenylphenoxazine-2,4-diamine is sourced from PubChem (CID 165381560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).