2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole

C39H41F2N2O+ — CID 75213221

IUPAC2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2c2ccc(OC(F)F)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C39H41F2N2O/c1-38(2)30-14-7-9-16-32(30)42(5)34(38)24-20-26-12-11-13-27(36(26)28-18-22-29(23-19-28)44-37(40)41)21-25-35-39(3,4)31-15-8-10-17-33(31)43(35)6/h7-10,14-25,37H,11-13H2,1-6H3/q+1
InChIKeyBZTBOHUJYDOPRO-UHFFFAOYSA-N
MW591.77 g/mol
LogP9.73
Rot. Bonds6

About 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole

2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole (PubChem CID 75213221) has the molecular formula C39H41F2N2O+ and a molecular weight of 591.77 g/mol. Its IUPAC name is 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole.

Molecular Properties

Compound Name2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
PubChem CID75213221
Molecular FormulaC39H41F2N2O+
Molecular Weight591.77 g/mol
Exact Mass591.32
IUPAC Name2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
SMILESCN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2c2ccc(OC(F)F)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C39H41F2N2O/c1-38(2)30-14-7-9-16-32(30)42(5)34(38)24-20-26-12-11-13-27(36(26)28-18-22-29(23-19-28)44-37(40)41)21-25-35-39(3,4)31-15-8-10-17-33(31)43(35)6/h7-10,14-25,37H,11-13H2,1-6H3/q+1
InChIKeyBZTBOHUJYDOPRO-UHFFFAOYSA-N
XLogP9.73
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?
The IUPAC name of 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole (CID 75213221) is 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole.
What is the SMILES notation for 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?
The canonical SMILES for 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole is CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2c2ccc(OC(F)F)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?
The InChIKey is BZTBOHUJYDOPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N2O/c1-38(2)30-14-7-9-16-32(30)42(5)34(38)24-20-26-12-11-13-27(36(26)28-18-22-29(23-19-28)44-37(40)41)21-25-35-39(3,4)31-15-8-10-17-33(31)43(35)6/h7-10,14-25,37H,11-13H2,1-6H3/q+1.
What are the key properties of 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?
2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole has a molecular weight of 591.77 g/mol, XLogP of 9.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(difluoromethoxy)phenyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole is sourced from PubChem (CID 75213221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).