3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium

C36H38NO+ — CID 154040769

IUPAC3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium
SMILESC[N+]1=CC(=CC=C2C=C(c3ccc(C(C)(C)C)cc3)C=C(c3ccc(C(C)(C)C)cc3)O2)c2ccccc21
InChIInChI=1S/C36H38NO/c1-35(2,3)29-17-12-25(13-18-29)28-22-31(21-16-27-24-37(7)33-11-9-8-10-32(27)33)38-34(23-28)26-14-19-30(20-15-26)36(4,5)6/h8-24H,1-7H3/q+1
InChIKeyJCGTUGBPBGFYRI-UHFFFAOYSA-N
MW500.71 g/mol
LogP9.06
Rot. Bonds3

About 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium

3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium (PubChem CID 154040769) has the molecular formula C36H38NO+ and a molecular weight of 500.71 g/mol. Its IUPAC name is 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium.

Molecular Properties

Compound Name3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium
PubChem CID154040769
Molecular FormulaC36H38NO+
Molecular Weight500.71 g/mol
Exact Mass500.29
IUPAC Name3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium
SMILESC[N+]1=CC(=CC=C2C=C(c3ccc(C(C)(C)C)cc3)C=C(c3ccc(C(C)(C)C)cc3)O2)c2ccccc21
InChIInChI=1S/C36H38NO/c1-35(2,3)29-17-12-25(13-18-29)28-22-31(21-16-27-24-37(7)33-11-9-8-10-32(27)33)38-34(23-28)26-14-19-30(20-15-26)36(4,5)6/h8-24H,1-7H3/q+1
InChIKeyJCGTUGBPBGFYRI-UHFFFAOYSA-N
XLogP9.06
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 59.06
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

[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 155517305
2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine
CID 141419849
2-[(E,3E)-3-[4,6-bis(4-nitrophenyl)pyran-2-ylidene]prop-1-enyl]-4,6-bis(4-nitrophenyl)pyrylium
CID 137292668
[4-[(2E)-2-[4,6-bis(3,4-difluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 154594236
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
1-tert-butyl-4-(2-iodophenyl)benzene
CID 22914033
2-(4-tert-butylphenyl)benzenethiol
CID 22566543
[2-(4-tert-butylphenyl)phenyl]phosphane
CID 58067255
bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid
CID 67686837
7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine
CID 122371013
3-[(4-tert-butylphenyl)methylidene]-2-benzofuran-1-one
CID 156772308
(3E)-3-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]-2-benzofuran-1-one
CID 7673937

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium?
The IUPAC name of 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium (CID 154040769) is 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium.
What is the SMILES notation for 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium?
The canonical SMILES for 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium is C[N+]1=CC(=CC=C2C=C(c3ccc(C(C)(C)C)cc3)C=C(c3ccc(C(C)(C)C)cc3)O2)c2ccccc21.
What is the InChIKey of 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium?
The InChIKey is JCGTUGBPBGFYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38NO/c1-35(2,3)29-17-12-25(13-18-29)28-22-31(21-16-27-24-37(7)33-11-9-8-10-32(27)33)38-34(23-28)26-14-19-30(20-15-26)36(4,5)6/h8-24H,1-7H3/q+1.
What are the key properties of 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium?
3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium has a molecular weight of 500.71 g/mol, XLogP of 9.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4,6-bis(4-tert-butylphenyl)pyran-2-ylidene]ethylidene]-1-methylindol-1-ium is sourced from PubChem (CID 154040769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).