[4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

C29H26ClNO5 — CID 45148665

IUPAC[4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESC[N+](C)=C1C=CC(=CC2=C3C=C(c4ccccc4)OC(c4ccccc4)=C3CC2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H26NO.ClHO4/c1-30(2)25-16-13-21(14-17-25)19-24-15-18-26-27(24)20-28(22-9-5-3-6-10-22)31-29(26)23-11-7-4-8-12-23;2-1(3,4)5/h3-14,16-17,19-20H,15,18H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHMXWZGPHALQJNM-UHFFFAOYSA-M
MW503.98 g/mol
LogP1.57
Rot. Bonds3

About [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

[4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (PubChem CID 45148665) has the molecular formula C29H26ClNO5 and a molecular weight of 503.98 g/mol. Its IUPAC name is [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
PubChem CID45148665
Molecular FormulaC29H26ClNO5
Molecular Weight503.98 g/mol
Exact Mass503.15
IUPAC Name[4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESC[N+](C)=C1C=CC(=CC2=C3C=C(c4ccccc4)OC(c4ccccc4)=C3CC2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H26NO.ClHO4/c1-30(2)25-16-13-21(14-17-25)19-24-15-18-26-27(24)20-28(22-9-5-3-6-10-22)31-29(26)23-11-7-4-8-12-23;2-1(3,4)5/h3-14,16-17,19-20H,15,18H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyHMXWZGPHALQJNM-UHFFFAOYSA-M
XLogP1.57
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.98
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The IUPAC name of [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (CID 45148665) is [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The canonical SMILES for [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is C[N+](C)=C1C=CC(=CC2=C3C=C(c4ccccc4)OC(c4ccccc4)=C3CC2)C=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The InChIKey is HMXWZGPHALQJNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26NO.ClHO4/c1-30(2)25-16-13-21(14-17-25)19-24-15-18-26-27(24)20-28(22-9-5-3-6-10-22)31-29(26)23-11-7-4-8-12-23;2-1(3,4)5/h3-14,16-17,19-20H,15,18H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
[4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate has a molecular weight of 503.98 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 45148665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).