(1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one

C46H36F12N2O6 — CID 144917554

IUPAC(1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C46H36F12N2O6/c1-17(2)31-27-7-19(5)33(39(63)35(27)29(37(61)41(31)65)15-59-25-11-21(43(47,48)49)9-22(12-25)44(50,51)52)34-20(6)8-28-32(18(3)4)42(66)38(62)30(36(28)40(34)64)16-60-26-13-23(45(53,54)55)10-24(14-26)46(56,57)58/h7-18,59-60,63-66H,1-6H3/b29-15-,30-16+
InChIKeyQIWCQMVAUCYNLI-CBTGBURPSA-N
MW940.78 g/mol
LogP13.38
Rot. Bonds7

About (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one

(1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one (PubChem CID 144917554) has the molecular formula C46H36F12N2O6 and a molecular weight of 940.78 g/mol. Its IUPAC name is (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one.

Molecular Properties

Compound Name(1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one
PubChem CID144917554
Molecular FormulaC46H36F12N2O6
Molecular Weight940.78 g/mol
Exact Mass940.24
IUPAC Name(1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C46H36F12N2O6/c1-17(2)31-27-7-19(5)33(39(63)35(27)29(37(61)41(31)65)15-59-25-11-21(43(47,48)49)9-22(12-25)44(50,51)52)34-20(6)8-28-32(18(3)4)42(66)38(62)30(36(28)40(34)64)16-60-26-13-23(45(53,54)55)10-24(14-26)46(56,57)58/h7-18,59-60,63-66H,1-6H3/b29-15-,30-16+
InChIKeyQIWCQMVAUCYNLI-CBTGBURPSA-N
XLogP13.38
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.78
LogP ≤ 513.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one?
The IUPAC name of (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one (CID 144917554) is (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one.
What is the SMILES notation for (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one?
The canonical SMILES for (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(O)=C3C(C)C)/C(=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(O)=C2C(C)C.
What is the InChIKey of (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one?
The InChIKey is QIWCQMVAUCYNLI-CBTGBURPSA-N. The full InChI is InChI=1S/C46H36F12N2O6/c1-17(2)31-27-7-19(5)33(39(63)35(27)29(37(61)41(31)65)15-59-25-11-21(43(47,48)49)9-22(12-25)44(50,51)52)34-20(6)8-28-32(18(3)4)42(66)38(62)30(36(28)40(34)64)16-60-26-13-23(45(53,54)55)10-24(14-26)46(56,57)58/h7-18,59-60,63-66H,1-6H3/b29-15-,30-16+.
What are the key properties of (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one?
(1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one has a molecular weight of 940.78 g/mol, XLogP of 13.38, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[3,5-bis(trifluoromethyl)anilino]methylidene]-7-[(8E)-8-[[3,5-bis(trifluoromethyl)anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-propan-2-ylnaphthalen-2-one is sourced from PubChem (CID 144917554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).