5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

C57H30F10N6O — CID 135131132

IUPAC5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
SMILESFc1c(F)c(F)c(-c2nc(-c3cc(N(c4ccccc4)c4ccccc4)c(N4c5ccccc5Oc5ccccc54)c(N(c4ccccc4)c4ccccc4)c3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C57H30F10N6O/c58-44-42(45(59)49(63)52(66)48(44)62)56-68-55(69-57(70-56)43-46(60)50(64)53(67)51(65)47(43)61)31-29-38(71(32-17-5-1-6-18-32)33-19-7-2-8-20-33)54(73-36-25-13-15-27-40(36)74-41-28-16-14-26-37(41)73)39(30-31)72(34-21-9-3-10-22-34)35-23-11-4-12-24-35/h1-30H
InChIKeyRJBCNGDDIPZHJL-UHFFFAOYSA-N
MW1004.89 g/mol
LogP16.78
Rot. Bonds10

About 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (PubChem CID 135131132) has the molecular formula C57H30F10N6O and a molecular weight of 1004.89 g/mol. Its IUPAC name is 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
PubChem CID135131132
Molecular FormulaC57H30F10N6O
Molecular Weight1004.89 g/mol
Exact Mass1004.23
IUPAC Name5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
SMILESFc1c(F)c(F)c(-c2nc(-c3cc(N(c4ccccc4)c4ccccc4)c(N4c5ccccc5Oc5ccccc54)c(N(c4ccccc4)c4ccccc4)c3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C57H30F10N6O/c58-44-42(45(59)49(63)52(66)48(44)62)56-68-55(69-57(70-56)43-46(60)50(64)53(67)51(65)47(43)61)31-29-38(71(32-17-5-1-6-18-32)33-19-7-2-8-20-33)54(73-36-25-13-15-27-40(36)74-41-28-16-14-26-37(41)73)39(30-31)72(34-21-9-3-10-22-34)35-23-11-4-12-24-35/h1-30H
InChIKeyRJBCNGDDIPZHJL-UHFFFAOYSA-N
XLogP16.78
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.89
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Phenoxazine-2,4,6-triphenyl-1,3,5-triazine
CID 102311758
2-(10H-Phenoxazine-10-yl)-4,6-diphenyl-1,3,5-triazine
CID 59194549
10-[6,8-Bis(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenoxazine
CID 129290744
10-[4-[4,6-Bis(4-phenoxazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine;10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;10-[4-[4-(4-phenoxazin-10-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 160657212
5-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 135131089
10-[4-[2-[3,5-Bis(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]phenoxazine
CID 168341576
10-[3,5-Bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
CID 58251183
10-[3,5-Bis[4,6-bis(4-butylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 58251243
10-[3,5-Bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxazine
CID 58251272
10-(6-Phenoxazin-10-yl-2-phenylpyrimidin-4-yl)phenoxazine
CID 59194535
10-(4-Phenoxazin-10-yl-6-phenyl-1,3,5-triazin-2-yl)phenoxazine
CID 59194568
10-(4-Butylphenyl)-3-[4-[4-(4-dodecylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-7-methylphenoxazine
CID 68184267

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The IUPAC name of 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (CID 135131132) is 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The canonical SMILES for 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is Fc1c(F)c(F)c(-c2nc(-c3cc(N(c4ccccc4)c4ccccc4)c(N4c5ccccc5Oc5ccccc54)c(N(c4ccccc4)c4ccccc4)c3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F.
What is the InChIKey of 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The InChIKey is RJBCNGDDIPZHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30F10N6O/c58-44-42(45(59)49(63)52(66)48(44)62)56-68-55(69-57(70-56)43-46(60)50(64)53(67)51(65)47(43)61)31-29-38(71(32-17-5-1-6-18-32)33-19-7-2-8-20-33)54(73-36-25-13-15-27-40(36)74-41-28-16-14-26-37(41)73)39(30-31)72(34-21-9-3-10-22-34)35-23-11-4-12-24-35/h1-30H.
What are the key properties of 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine has a molecular weight of 1004.89 g/mol, XLogP of 16.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-2-phenoxazin-10-yl-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is sourced from PubChem (CID 135131132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).