(2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole

C35H33N2+ — CID 91865335

IUPAC(2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole
SMILESCC1(C)C(/C=C/C=C2\N(c3ccccc3)c3ccccc3C2(C)C)=[N+](c2ccccc2)c2ccccc21
InChIInChI=1S/C35H33N2/c1-34(2)28-20-11-13-22-30(28)36(26-16-7-5-8-17-26)32(34)24-15-25-33-35(3,4)29-21-12-14-23-31(29)37(33)27-18-9-6-10-19-27/h5-25H,1-4H3/q+1
InChIKeyJTHJWTFDVVRZQL-UHFFFAOYSA-N
MW481.66 g/mol
LogP8.82
Rot. Bonds4

About (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole

(2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole (PubChem CID 91865335) has the molecular formula C35H33N2+ and a molecular weight of 481.66 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole
PubChem CID91865335
Molecular FormulaC35H33N2+
Molecular Weight481.66 g/mol
Exact Mass481.26
IUPAC Name(2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole
SMILESCC1(C)C(/C=C/C=C2\N(c3ccccc3)c3ccccc3C2(C)C)=[N+](c2ccccc2)c2ccccc21
InChIInChI=1S/C35H33N2/c1-34(2)28-20-11-13-22-30(28)36(26-16-7-5-8-17-26)32(34)24-15-25-33-35(3,4)29-21-12-14-23-31(29)37(33)27-18-9-6-10-19-27/h5-25H,1-4H3/q+1
InChIKeyJTHJWTFDVVRZQL-UHFFFAOYSA-N
XLogP8.82
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole
CID 97102611
N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 76652688
(2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole
CID 89251141
(4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 91869593
(2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate
CID 170987682
2-[2-[3-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate
CID 57376405
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
(2E)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-1,1-dimethyl-3H-benzo[e]indole
CID 90345740
(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide
CID 66572090
2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole
CID 59996521
bis(4-methylphenyl)-bis(4-phenylphenyl)boranuide;(2E)-1,3,3-trimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 10010821

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole?
The IUPAC name of (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole (CID 91865335) is (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole.
What is the SMILES notation for (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole?
The canonical SMILES for (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole is CC1(C)C(/C=C/C=C2\N(c3ccccc3)c3ccccc3C2(C)C)=[N+](c2ccccc2)c2ccccc21.
What is the InChIKey of (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole?
The InChIKey is JTHJWTFDVVRZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2/c1-34(2)28-20-11-13-22-30(28)36(26-16-7-5-8-17-26)32(34)24-15-25-33-35(3,4)29-21-12-14-23-31(29)37(33)27-18-9-6-10-19-27/h5-25H,1-4H3/q+1.
What are the key properties of (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole?
(2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole has a molecular weight of 481.66 g/mol, XLogP of 8.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole is sourced from PubChem (CID 91865335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).