tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane

C83H107N6+3 — CID 11979726

IUPACtris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane
SMILESC.C.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1
InChIInChI=1S/3C27H33N2.2CH4/c3*1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;;/h3*9-21H,5-8H2,1-4H3;2*1H4/q3*+1;;
InChIKeyJYUZHJGKBLFWSO-UHFFFAOYSA-N
MW1188.81 g/mol
LogP19.13
Rot. Bonds21

About tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane

tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane (PubChem CID 11979726) has the molecular formula C83H107N6+3 and a molecular weight of 1188.81 g/mol. Its IUPAC name is tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane.

Molecular Properties

Compound Nametris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane
PubChem CID11979726
Molecular FormulaC83H107N6+3
Molecular Weight1188.81 g/mol
Exact Mass1187.85
IUPAC Nametris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane
SMILESC.C.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1
InChIInChI=1S/3C27H33N2.2CH4/c3*1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;;/h3*9-21H,5-8H2,1-4H3;2*1H4/q3*+1;;
InChIKeyJYUZHJGKBLFWSO-UHFFFAOYSA-N
XLogP19.13
TPSA18.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.81
LogP ≤ 519.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane?
The IUPAC name of tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane (CID 11979726) is tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane.
What is the SMILES notation for tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane?
The canonical SMILES for tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane is C.C.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1.
What is the InChIKey of tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane?
The InChIKey is JYUZHJGKBLFWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H33N2.2CH4/c3*1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;;/h3*9-21H,5-8H2,1-4H3;2*1H4/q3*+1;;.
What are the key properties of tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane?
tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane has a molecular weight of 1188.81 g/mol, XLogP of 19.13, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris([4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium);methane is sourced from PubChem (CID 11979726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).