dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))

C204H156Mo12N24O54 — CID 139115035

IUPACdodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))
SMILESCN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2]
InChIInChI=1S/12C14H9NO4.6C6H12N2O.12Mo/c12*16-13(17)7-1-3-11-9(5-7)10-6-8(14(18)19)2-4-12(10)15-11;6*1-7-4-3-5-8(2)6(7)9;;;;;;;;;;;;/h12*1-6,15H,(H,16,17)(H,18,19);6*3-5H2,1-2H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;12*+2/p-24
InChIKeyGVBUUZBTQPZSIA-UHFFFAOYSA-A
MW4958.89 g/mol
LogP-7.37
Rot. Bonds24

About dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))

dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+)) (PubChem CID 139115035) has the molecular formula C204H156Mo12N24O54 and a molecular weight of 4958.89 g/mol. Its IUPAC name is dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+)).

Molecular Properties

Compound Namedodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))
PubChem CID139115035
Molecular FormulaC204H156Mo12N24O54
Molecular Weight4958.89 g/mol
Exact Mass4979.88
IUPAC Namedodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))
SMILESCN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2]
InChIInChI=1S/12C14H9NO4.6C6H12N2O.12Mo/c12*16-13(17)7-1-3-11-9(5-7)10-6-8(14(18)19)2-4-12(10)15-11;6*1-7-4-3-5-8(2)6(7)9;;;;;;;;;;;;/h12*1-6,15H,(H,16,17)(H,18,19);6*3-5H2,1-2H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;12*+2/p-24
InChIKeyGVBUUZBTQPZSIA-UHFFFAOYSA-A
XLogP-7.37
TPSA1328.46 Ų
H-Bond Donors12
H-Bond Acceptors60
Rotatable Bonds24
Heavy Atoms294
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004958.89
LogP ≤ 5-7.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1060

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Related Compounds

Ethyl 4-(9H-carbazol-9-yl)benzoate
CID 139062390
dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol
CID 139115380
Methyl 4-[15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-10-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 139261966
dodecacopper;hexaoxidanium;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-diethylformamide)
CID 168332900
dodecacopper;hexaoxidanium;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(pyridine)
CID 168332901
dodecakis(9H-carbazole-3,6-dicarboxylate);dodecakis(chromium(3+));dodecakis(N,N-dimethylformamide);bis(formyl-methanidyl-methylideneazanium);hexakis(oxygen(2-))
CID 168335569
5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 19805301
6-(dimethylamino)-3,3-bis(9-ethylcarbazol-3-yl)-2-benzofuran-1-one;6-(dimethylamino)-3,3-bis(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 88388926
5-(dimethylamino)-3,3-bis(1,2-dimethylindol-3-yl)-2-benzofuran-1-one;3-[4-(dimethylamino)phenyl]-3-(2-phenyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 88804911
4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid
CID 88978878
21,22-dihydroporphyrin;4-[2,3,21-tris(4-carboxyphenyl)-23H-porphyrin-5-yl]benzoic acid
CID 121456409
3-[4-Amino-3-[10,15,20-tris[2-amino-5-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 146536031

Frequently Asked Questions

What is the IUPAC name of dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))?
The IUPAC name of dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+)) (CID 139115035) is dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+)).
What is the SMILES notation for dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))?
The canonical SMILES for dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+)) is CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].CN1CCC[N+](C)=C1[O-].O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.O=C([O-])c1ccc2[nH]c3ccc(C(=O)[O-])cc3c2c1.[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].[Mo+2].
What is the InChIKey of dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))?
The InChIKey is GVBUUZBTQPZSIA-UHFFFAOYSA-A. The full InChI is InChI=1S/12C14H9NO4.6C6H12N2O.12Mo/c12*16-13(17)7-1-3-11-9(5-7)10-6-8(14(18)19)2-4-12(10)15-11;6*1-7-4-3-5-8(2)6(7)9;;;;;;;;;;;;/h12*1-6,15H,(H,16,17)(H,18,19);6*3-5H2,1-2H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;12*+2/p-24.
What are the key properties of dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+))?
dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+)) has a molecular weight of 4958.89 g/mol, XLogP of -7.37, 24 rotatable bonds, 12 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(1,3-dimethyl-5,6-dihydro-4H-pyrimidin-1-ium-2-olate);dodecakis(molybdenum(2+)) is sourced from PubChem (CID 139115035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).