(2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole

C37H35N2+ — CID 97102611

IUPAC(2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole
SMILESCC1(C)C(/C=C\C=C/C=C2\N(c3ccccc3)c3ccccc3C2(C)C)=[N+](c2ccccc2)c2ccccc21
InChIInChI=1S/C37H35N2/c1-36(2)30-22-14-16-24-32(30)38(28-18-8-5-9-19-28)34(36)26-12-7-13-27-35-37(3,4)31-23-15-17-25-33(31)39(35)29-20-10-6-11-21-29/h5-27H,1-4H3/q+1
InChIKeyFXSODIIGFDXMTB-UHFFFAOYSA-N
MW507.70 g/mol
LogP9.38
Rot. Bonds5

About (2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole

(2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole (PubChem CID 97102611) has the molecular formula C37H35N2+ and a molecular weight of 507.70 g/mol. Its IUPAC name is (2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole.

Molecular Properties

Compound Name(2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole
PubChem CID97102611
Molecular FormulaC37H35N2+
Molecular Weight507.70 g/mol
Exact Mass507.28
IUPAC Name(2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole
SMILESCC1(C)C(/C=C\C=C/C=C2\N(c3ccccc3)c3ccccc3C2(C)C)=[N+](c2ccccc2)c2ccccc21
InChIInChI=1S/C37H35N2/c1-36(2)30-22-14-16-24-32(30)38(28-18-8-5-9-19-28)34(36)26-12-7-13-27-35-37(3,4)31-23-15-17-25-33(31)39(35)29-20-10-6-11-21-29/h5-27H,1-4H3/q+1
InChIKeyFXSODIIGFDXMTB-UHFFFAOYSA-N
XLogP9.38
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole
CID 91865335
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
1,3,3-trimethyl-2-[7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole chloride
CID 73182634
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 122534611
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium
CID 153488960
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole?
The IUPAC name of (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) is (2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole.
What is the SMILES notation for (2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole?
The canonical SMILES for (2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole is CC1(C)C(/C=C\C=C/C=C2\N(c3ccccc3)c3ccccc3C2(C)C)=[N+](c2ccccc2)c2ccccc21.
What is the InChIKey of (2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole?
The InChIKey is FXSODIIGFDXMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N2/c1-36(2)30-22-14-16-24-32(30)38(28-18-8-5-9-19-28)34(36)26-12-7-13-27-35-37(3,4)31-23-15-17-25-33(31)39(35)29-20-10-6-11-21-29/h5-27H,1-4H3/q+1.
What are the key properties of (2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole?
(2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole has a molecular weight of 507.70 g/mol, XLogP of 9.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole is sourced from PubChem (CID 97102611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).