octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane

C136H104Mo4O20 — CID 139118904

IUPACoctakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Mo+2].[Mo+2].[Mo+2].[Mo+2]
InChIInChI=1S/8C15H10O2.4C4H8O.4Mo/c8*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;4*1-2-4-5-3-1;;;;/h8*1-9H,(H,16,17);4*1-4H2;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyZEBJOFKUXGZOQH-UHFFFAOYSA-F
MW2442.07 g/mol
LogP22.03
Rot. Bonds8

About octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane

octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane (PubChem CID 139118904) has the molecular formula C136H104Mo4O20 and a molecular weight of 2442.07 g/mol. Its IUPAC name is octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane.

Molecular Properties

Compound Nameoctakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane
PubChem CID139118904
Molecular FormulaC136H104Mo4O20
Molecular Weight2442.07 g/mol
Exact Mass2448.33
IUPAC Nameoctakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Mo+2].[Mo+2].[Mo+2].[Mo+2]
InChIInChI=1S/8C15H10O2.4C4H8O.4Mo/c8*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;4*1-2-4-5-3-1;;;;/h8*1-9H,(H,16,17);4*1-4H2;;;;/q;;;;;;;;;;;;4*+2/p-8
InChIKeyZEBJOFKUXGZOQH-UHFFFAOYSA-F
XLogP22.03
TPSA357.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002442.07
LogP ≤ 522.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Oxolane;bis(ruthenium(2+));bis(ruthenium(3+));octakis(2-(trifluoromethyl)benzoate);ditetrafluoroborate
CID 139142717
Tetrakis(2,6-bis(trifluoromethyl)benzoate);oxolane;tetrakis(ruthenium(2+));tetraacetate
CID 139168352
[Cu2(3,3'-(naphthalene-2,7-diyl)dibenzoate)2]2
CID 70701315
Hexyl 4-[3,6,8-tris(4-hexoxycarbonylphenyl)pyren-1-yl]benzoate
CID 102167979
Dodecaethyl hexadecacyclo[32.14.6.62,17.618,33.037,53.040,52.043,51.046,50.05,65.08,64.011,63.014,62.021,59.024,58.027,57.030,56]hexahexaconta-1(49),2(66),3,5(65),6,8(64),9,11(63),12,14(62),15,17(61),18(60),19,21(59),22,24(58),25,27(57),28,30(56),31,33(55),34(54),35,37(53),38,40(52),41,43(51),44,46(50),47-tritriacontaene-6,7,12,13,22,23,28,29,38,39,44,45-dodecacarboxylate
CID 138966722
Bis(4-ethenylbenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044573
Tetrakis(anthracene-9-carboxylate);ethanol;ethanolate;bis(ruthenium(3+))
CID 139044754
Bis(4-fluorobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044824
Bis(4-iodobenzoate);bis(molybdenum(2+));oxolane;bis(2,4,6-tri(propan-2-yl)benzoate)
CID 139044827
Dicopper;tetrakis(4-benzoylbenzoate);oxolane
CID 139094511
(Molybdenum(4+));(naphthalene-2,7-dicarboxylate);(oxygen(2-))
CID 139115037
Oxolane;tetrakis(2,4,6-tri(propan-2-yl)benzoate);bis(tungsten(2+))
CID 139126703

Frequently Asked Questions

What is the IUPAC name of octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane?
The IUPAC name of octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane (CID 139118904) is octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane.
What is the SMILES notation for octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane?
The canonical SMILES for octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Mo+2].[Mo+2].[Mo+2].[Mo+2].
What is the InChIKey of octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane?
The InChIKey is ZEBJOFKUXGZOQH-UHFFFAOYSA-F. The full InChI is InChI=1S/8C15H10O2.4C4H8O.4Mo/c8*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;4*1-2-4-5-3-1;;;;/h8*1-9H,(H,16,17);4*1-4H2;;;;/q;;;;;;;;;;;;4*+2/p-8.
What are the key properties of octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane?
octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane has a molecular weight of 2442.07 g/mol, XLogP of 22.03, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(anthracene-9-carboxylate);tetrakis(molybdenum(2+));oxolane is sourced from PubChem (CID 139118904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).