(2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole

C35H35N2+ — CID 91868849

IUPAC(2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole
SMILESCC(C)Cn1/c(=C\C=C\C=C\C2=[N+](CC(C)C)c3cccc4cccc2c34)c2cccc3cccc1c32
InChIInChI=1S/C35H35N2/c1-24(2)22-36-30(28-16-8-12-26-14-10-20-32(36)34(26)28)18-6-5-7-19-31-29-17-9-13-27-15-11-21-33(35(27)29)37(31)23-25(3)4/h5-21,24-25H,22-23H2,1-4H3/q+1
InChIKeyAQMMKUDKGFACGJ-UHFFFAOYSA-N
MW483.68 g/mol
LogP8.02
Rot. Bonds7

About (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole

(2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole (PubChem CID 91868849) has the molecular formula C35H35N2+ and a molecular weight of 483.68 g/mol. Its IUPAC name is (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole.

Molecular Properties

Compound Name(2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole
PubChem CID91868849
Molecular FormulaC35H35N2+
Molecular Weight483.68 g/mol
Exact Mass483.28
IUPAC Name(2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole
SMILESCC(C)Cn1/c(=C\C=C\C=C\C2=[N+](CC(C)C)c3cccc4cccc2c34)c2cccc3cccc1c32
InChIInChI=1S/C35H35N2/c1-24(2)22-36-30(28-16-8-12-26-14-10-20-32(36)34(26)28)18-6-5-7-19-31-29-17-9-13-27-15-11-21-33(35(27)29)37(31)23-25(3)4/h5-21,24-25H,22-23H2,1-4H3/q+1
InChIKeyAQMMKUDKGFACGJ-UHFFFAOYSA-N
XLogP8.02
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 58.02
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole?
The IUPAC name of (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole (CID 91868849) is (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole.
What is the SMILES notation for (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole?
The canonical SMILES for (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole is CC(C)Cn1/c(=C\C=C\C=C\C2=[N+](CC(C)C)c3cccc4cccc2c34)c2cccc3cccc1c32.
What is the InChIKey of (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole?
The InChIKey is AQMMKUDKGFACGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N2/c1-24(2)22-36-30(28-16-8-12-26-14-10-20-32(36)34(26)28)18-6-5-7-19-31-29-17-9-13-27-15-11-21-33(35(27)29)37(31)23-25(3)4/h5-21,24-25H,22-23H2,1-4H3/q+1.
What are the key properties of (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole?
(2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole has a molecular weight of 483.68 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(2-methylpropyl)-2-[(2E,4E)-5-[1-(2-methylpropyl)benzo[cd]indol-1-ium-2-yl]penta-2,4-dienylidene]benzo[cd]indole is sourced from PubChem (CID 91868849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).