1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine

C54H22F18N2O2 — CID 138724935

IUPAC1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(Oc6c(F)c(F)c(-c7c(F)c(F)c(F)c(F)c7F)c(F)c6F)cc5)cc4)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C54H22F18N2O2/c55-35-31(36(56)44(64)47(67)43(35)63)33-39(59)49(69)53(50(70)40(33)60)75-29-19-15-27(16-20-29)73(23-7-3-1-4-8-23)25-11-13-26(14-12-25)74(24-9-5-2-6-10-24)28-17-21-30(22-18-28)76-54-51(71)41(61)34(42(62)52(54)72)32-37(57)45(65)48(68)46(66)38(32)58/h1-22H
InChIKeyDYJMKYKOCZZYTI-UHFFFAOYSA-N
MW1072.75 g/mol
LogP18.05
Rot. Bonds12

About 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine

1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine (PubChem CID 138724935) has the molecular formula C54H22F18N2O2 and a molecular weight of 1072.75 g/mol. Its IUPAC name is 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine
PubChem CID138724935
Molecular FormulaC54H22F18N2O2
Molecular Weight1072.75 g/mol
Exact Mass1072.14
IUPAC Name1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(Oc6c(F)c(F)c(-c7c(F)c(F)c(F)c(F)c7F)c(F)c6F)cc5)cc4)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C54H22F18N2O2/c55-35-31(36(56)44(64)47(67)43(35)63)33-39(59)49(69)53(50(70)40(33)60)75-29-19-15-27(16-20-29)73(23-7-3-1-4-8-23)25-11-13-26(14-12-25)74(24-9-5-2-6-10-24)28-17-21-30(22-18-28)76-54-51(71)41(61)34(42(62)52(54)72)32-37(57)45(65)48(68)46(66)38(32)58/h1-22H
InChIKeyDYJMKYKOCZZYTI-UHFFFAOYSA-N
XLogP18.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.75
LogP ≤ 518.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine with MolForge

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Related Compounds

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1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
4-(2,3,4,5,6-pentafluorophenyl)-N,N-diphenylaniline
CID 102107695
4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid
CID 139971372
1,2,3,4,5-pentafluoro-6-(4-fluorophenoxy)benzene
CID 54083625
1,2,4,5-tetrafluoro-3-(4-methoxyphenyl)-6-phenoxybenzene
CID 178069232
N-phenyl-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-3-tritioaniline
CID 59196878
1-N,4-N-diphenyl-1-N-[4-[4-(N-phenylanilino)phenoxy]phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine
CID 59197003
O-[4-(N-phenylanilino)phenyl]hydroxylamine
CID 143364763
1-(4-bromophenoxy)-2,3,4,5,6-pentafluorobenzene
CID 29052620
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
N,N-diethyl-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)oxyaniline
CID 15808266

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine (CID 138724935) is 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine is Fc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(Oc6c(F)c(F)c(-c7c(F)c(F)c(F)c(F)c7F)c(F)c6F)cc5)cc4)cc3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine?
The InChIKey is DYJMKYKOCZZYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H22F18N2O2/c55-35-31(36(56)44(64)47(67)43(35)63)33-39(59)49(69)53(50(70)40(33)60)75-29-19-15-27(16-20-29)73(23-7-3-1-4-8-23)25-11-13-26(14-12-25)74(24-9-5-2-6-10-24)28-17-21-30(22-18-28)76-54-51(71)41(61)34(42(62)52(54)72)32-37(57)45(65)48(68)46(66)38(32)58/h1-22H.
What are the key properties of 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine?
1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine has a molecular weight of 1072.75 g/mol, XLogP of 18.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-diphenyl-1-N,4-N-bis[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 138724935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).