2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine

C57H48F8N6O2 — CID 159937315

IUPAC2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine
SMILESC(=N/c1ccc(Cc2ccc(/N=C/c3ccc[nH]3)cc2)cc1)\c1ccc[nH]1.CC(C)(C)c1cccc(/C=N/c2c(F)c(F)c(-c3c(F)c(F)c(/N=C/c4cccc(C(C)(C)C)c4O)c(F)c3F)c(F)c2F)c1O
InChIInChI=1S/C34H28F8N2O2.C23H20N4/c1-33(2,3)17-11-7-9-15(31(17)45)13-43-29-25(39)21(35)19(22(36)26(29)40)20-23(37)27(41)30(28(42)24(20)38)44-14-16-10-8-12-18(32(16)46)34(4,5)6;1-3-22(24-13-1)16-26-20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)27-17-23-4-2-14-25-23/h7-14,45-46H,1-6H3;1-14,16-17,24-25H,15H2/b43-13+,44-14+;26-16+,27-17+
InChIKeyOAKNBCKUGQQBGP-LEBKLLHJSA-N
MW1001.03 g/mol
LogP15.41
Rot. Bonds11

About 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine

2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine (PubChem CID 159937315) has the molecular formula C57H48F8N6O2 and a molecular weight of 1001.03 g/mol. Its IUPAC name is 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine.

Molecular Properties

Compound Name2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine
PubChem CID159937315
Molecular FormulaC57H48F8N6O2
Molecular Weight1001.03 g/mol
Exact Mass1000.37
IUPAC Name2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine
SMILESC(=N/c1ccc(Cc2ccc(/N=C/c3ccc[nH]3)cc2)cc1)\c1ccc[nH]1.CC(C)(C)c1cccc(/C=N/c2c(F)c(F)c(-c3c(F)c(F)c(/N=C/c4cccc(C(C)(C)C)c4O)c(F)c3F)c(F)c2F)c1O
InChIInChI=1S/C34H28F8N2O2.C23H20N4/c1-33(2,3)17-11-7-9-15(31(17)45)13-43-29-25(39)21(35)19(22(36)26(29)40)20-23(37)27(41)30(28(42)24(20)38)44-14-16-10-8-12-18(32(16)46)34(4,5)6;1-3-22(24-13-1)16-26-20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)27-17-23-4-2-14-25-23/h7-14,45-46H,1-6H3;1-14,16-17,24-25H,15H2/b43-13+,44-14+;26-16+,27-17+
InChIKeyOAKNBCKUGQQBGP-LEBKLLHJSA-N
XLogP15.41
TPSA121.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.03
LogP ≤ 515.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine?
The IUPAC name of 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine (CID 159937315) is 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine.
What is the SMILES notation for 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine?
The canonical SMILES for 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine is C(=N/c1ccc(Cc2ccc(/N=C/c3ccc[nH]3)cc2)cc1)\c1ccc[nH]1.CC(C)(C)c1cccc(/C=N/c2c(F)c(F)c(-c3c(F)c(F)c(/N=C/c4cccc(C(C)(C)C)c4O)c(F)c3F)c(F)c2F)c1O.
What is the InChIKey of 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine?
The InChIKey is OAKNBCKUGQQBGP-LEBKLLHJSA-N. The full InChI is InChI=1S/C34H28F8N2O2.C23H20N4/c1-33(2,3)17-11-7-9-15(31(17)45)13-43-29-25(39)21(35)19(22(36)26(29)40)20-23(37)27(41)30(28(42)24(20)38)44-14-16-10-8-12-18(32(16)46)34(4,5)6;1-3-22(24-13-1)16-26-20-9-5-18(6-10-20)15-19-7-11-21(12-8-19)27-17-23-4-2-14-25-23/h7-14,45-46H,1-6H3;1-14,16-17,24-25H,15H2/b43-13+,44-14+;26-16+,27-17+.
What are the key properties of 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine?
2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine has a molecular weight of 1001.03 g/mol, XLogP of 15.41, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[4-[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]iminomethyl]phenol;1-(1H-pyrrol-2-yl)-N-[4-[[4-(1H-pyrrol-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine is sourced from PubChem (CID 159937315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).