(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one

C38H22F12N2O2 — CID 162561102

IUPAC(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCc1c(C2=C(O)/C(=C3\c4ccccc4N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3C)C2=O)c2ccccc2n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H22F12N2O2/c1-17-29(25-7-3-5-9-27(25)51(17)23-13-19(35(39,40)41)11-20(14-23)36(42,43)44)31-33(53)32(34(31)54)30-18(2)52(28-10-6-4-8-26(28)30)24-15-21(37(45,46)47)12-22(16-24)38(48,49)50/h3-17,53H,1-2H3/b31-29+
InChIKeyNWUWRTPKTCSQNR-OWWNRXNESA-N
MW766.58 g/mol
LogP11.86
Rot. Bonds3

About (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one

(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 162561102) has the molecular formula C38H22F12N2O2 and a molecular weight of 766.58 g/mol. Its IUPAC name is (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one
PubChem CID162561102
Molecular FormulaC38H22F12N2O2
Molecular Weight766.58 g/mol
Exact Mass766.15
IUPAC Name(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one
SMILESCc1c(C2=C(O)/C(=C3\c4ccccc4N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3C)C2=O)c2ccccc2n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H22F12N2O2/c1-17-29(25-7-3-5-9-27(25)51(17)23-13-19(35(39,40)41)11-20(14-23)36(42,43)44)31-33(53)32(34(31)54)30-18(2)52(28-10-6-4-8-26(28)30)24-15-21(37(45,46)47)12-22(16-24)38(48,49)50/h3-17,53H,1-2H3/b31-29+
InChIKeyNWUWRTPKTCSQNR-OWWNRXNESA-N
XLogP11.86
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.58
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[3,5-bis(trifluoromethyl)phenyl]carbazole;9-[3,5-bis(trifluoromethyl)phenyl]-3,6-dibromocarbazole;molecular bromine
CID 159441220
(3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one
CID 132539406
3-hydroxy-2-(4-phenylphenyl)-4-[3-(trifluoromethyl)carbazol-9-yl]-3H-isoindol-1-one
CID 138614945
7-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(3,5-diphenylphenyl)-3-hydroxy-3H-isoindol-1-one
CID 134234638
2-methyl-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]isoindole-1,3-dione
CID 157300764
4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
CID 134234813
(4E)-3-hydroxy-4-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-1-ium-3-ylidene]-2-[2-methyl-1-[2,3,4,5,6-pentakis(trifluoromethyl)phenyl]indol-3-yl]cyclobuten-1-olate
CID 162562756
9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 170283628
4-[1-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 134234844
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
CID 10715230
4-[1-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 157465983
3,6-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-9-(2-phenylphenyl)carbazole
CID 170285922

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one (CID 162561102) is (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one is Cc1c(C2=C(O)/C(=C3\c4ccccc4N(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3C)C2=O)c2ccccc2n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is NWUWRTPKTCSQNR-OWWNRXNESA-N. The full InChI is InChI=1S/C38H22F12N2O2/c1-17-29(25-7-3-5-9-27(25)51(17)23-13-19(35(39,40)41)11-20(14-23)36(42,43)44)31-33(53)32(34(31)54)30-18(2)52(28-10-6-4-8-26(28)30)24-15-21(37(45,46)47)12-22(16-24)38(48,49)50/h3-17,53H,1-2H3/b31-29+.
What are the key properties of (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one?
(4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 766.58 g/mol, XLogP of 11.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methylindol-3-yl]-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-indol-3-ylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 162561102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).