[4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

C40H35O4+ — CID 101444235

IUPAC[4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILESCOc1ccc(C(=C2C=CC(=[O+]C)C=C2)c2cccc3cccc(C(c4ccc(OC)cc4)c4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C40H35O4/c1-41-32-19-11-28(12-20-32)38(29-13-21-33(42-2)22-14-29)36-9-5-7-27-8-6-10-37(40(27)36)39(30-15-23-34(43-3)24-16-30)31-17-25-35(44-4)26-18-31/h5-26,38H,1-4H3/q+1
InChIKeyHFQMYWBBOBDXEE-UHFFFAOYSA-N
MW579.72 g/mol
LogP8.71
Rot. Bonds8

About [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium

[4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (PubChem CID 101444235) has the molecular formula C40H35O4+ and a molecular weight of 579.72 g/mol. Its IUPAC name is [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.

Molecular Properties

Compound Name[4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
PubChem CID101444235
Molecular FormulaC40H35O4+
Molecular Weight579.72 g/mol
Exact Mass579.25
IUPAC Name[4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
SMILESCOc1ccc(C(=C2C=CC(=[O+]C)C=C2)c2cccc3cccc(C(c4ccc(OC)cc4)c4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C40H35O4/c1-41-32-19-11-28(12-20-32)38(29-13-21-33(42-2)22-14-29)36-9-5-7-27-8-6-10-37(40(27)36)39(30-15-23-34(43-3)24-16-30)31-17-25-35(44-4)26-18-31/h5-26,38H,1-4H3/q+1
InChIKeyHFQMYWBBOBDXEE-UHFFFAOYSA-N
XLogP8.71
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methoxyphenyl)-(2,4,6-trimethylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium tetrafluoroborate
CID 11510291
1-[(4-methoxyphenyl)-phenylmethyl]naphthalene
CID 19697043
[4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 101076252
2-[bis(4-methoxyphenyl)methyl]-1-[2-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]naphthalene
CID 102295404
[4-[(2-ethylphenyl)-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 101076247
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanone
CID 23404431
CID 10611515
CID 10611515
1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine
CID 23000654
N-ethoxy-N-ethylethanamine;5-[(4-methoxyphenyl)-phenylmethyl]-1,2,3,4-tetrahydronaphthalene
CID 23000641
2-[hydroxy-(4-methoxyphenyl)methyl]benzamide
CID 101445139
2-[4-(dimethylamino)phenyl]-2-hydroxy-1-(4-methoxyphenyl)ethanone
CID 23319775

Frequently Asked Questions

What is the IUPAC name of [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The IUPAC name of [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium (CID 101444235) is [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium.
What is the SMILES notation for [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The canonical SMILES for [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is COc1ccc(C(=C2C=CC(=[O+]C)C=C2)c2cccc3cccc(C(c4ccc(OC)cc4)c4ccc(OC)cc4)c23)cc1.
What is the InChIKey of [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
The InChIKey is HFQMYWBBOBDXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35O4/c1-41-32-19-11-28(12-20-32)38(29-13-21-33(42-2)22-14-29)36-9-5-7-27-8-6-10-37(40(27)36)39(30-15-23-34(43-3)24-16-30)31-17-25-35(44-4)26-18-31/h5-26,38H,1-4H3/q+1.
What are the key properties of [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium?
[4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium has a molecular weight of 579.72 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyloxidanium is sourced from PubChem (CID 101444235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).