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

C58H31F10N5O — CID 135131089

IUPAC5-[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
SMILESFc1c(F)c(F)c(-c2cc(-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/C58H31F10N5O/c59-47-45(48(60)52(64)55(67)51(47)63)38-31-37(69-58(70-38)46-49(61)53(65)56(68)54(66)50(46)62)32-29-41(71(33-17-5-1-6-18-33)34-19-7-2-8-20-34)57(73-39-25-13-15-27-43(39)74-44-28-16-14-26-40(44)73)42(30-32)72(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-31H
InChIKeyLUEAFJOCPYCQQH-UHFFFAOYSA-N
MW1003.90 g/mol
LogP17.38
Rot. Bonds10

About 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

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 (PubChem CID 135131089) has the molecular formula C58H31F10N5O and a molecular weight of 1003.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID135131089
Molecular FormulaC58H31F10N5O
Molecular Weight1003.90 g/mol
Exact Mass1003.24
IUPAC Name5-[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
SMILESFc1c(F)c(F)c(-c2cc(-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/C58H31F10N5O/c59-47-45(48(60)52(64)55(67)51(47)63)38-31-37(69-58(70-38)46-49(61)53(65)56(68)54(66)50(46)62)32-29-41(71(33-17-5-1-6-18-33)34-19-7-2-8-20-34)57(73-39-25-13-15-27-43(39)74-44-28-16-14-26-40(44)73)42(30-32)72(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-31H
InChIKeyLUEAFJOCPYCQQH-UHFFFAOYSA-N
XLogP17.38
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.90
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1c(F)c(F)c(-c2cc(-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-[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?
The InChIKey is LUEAFJOCPYCQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H31F10N5O/c59-47-45(48(60)52(64)55(67)51(47)63)38-31-37(69-58(70-38)46-49(61)53(65)56(68)54(66)50(46)62)32-29-41(71(33-17-5-1-6-18-33)34-19-7-2-8-20-34)57(73-39-25-13-15-27-43(39)74-44-28-16-14-26-40(44)73)42(30-32)72(35-21-9-3-10-22-35)36-23-11-4-12-24-36/h1-31H.
What are the key properties of 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?
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 has a molecular weight of 1003.90 g/mol, XLogP of 17.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135131089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).