molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide

C62H46MoN4 — CID 5249671

IUPACmolybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
SMILESC(#Cc1ccccc1)c1ccccc1.Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Mo+2]
InChIInChI=1S/C48H36N4.C14H10.Mo/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h5-28H,1-4H3;1-10H;/q-2;;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44+;;
InChIKeyALIQGRPPOBASGM-QAHBNLSXSA-N
MW943.02 g/mol
LogP14.90
Rot. Bonds4

About molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide

molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide (PubChem CID 5249671) has the molecular formula C62H46MoN4 and a molecular weight of 943.02 g/mol. Its IUPAC name is molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namemolybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
PubChem CID5249671
Molecular FormulaC62H46MoN4
Molecular Weight943.02 g/mol
Exact Mass944.28
IUPAC Namemolybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
SMILESC(#Cc1ccccc1)c1ccccc1.Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Mo+2]
InChIInChI=1S/C48H36N4.C14H10.Mo/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h5-28H,1-4H3;1-10H;/q-2;;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44+;;
InChIKeyALIQGRPPOBASGM-QAHBNLSXSA-N
XLogP14.90
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.02
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 166512473
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CID 10213009
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
CID 170997510
CID 170997510
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 146014610
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135

Frequently Asked Questions

What is the IUPAC name of molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide?
The IUPAC name of molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide (CID 5249671) is molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide.
What is the SMILES notation for molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide?
The canonical SMILES for molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide is C(#Cc1ccccc1)c1ccccc1.Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Mo+2].
What is the InChIKey of molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide?
The InChIKey is ALIQGRPPOBASGM-QAHBNLSXSA-N. The full InChI is InChI=1S/C48H36N4.C14H10.Mo/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;/h5-28H,1-4H3;1-10H;/q-2;;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44+;;.
What are the key properties of molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide?
molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide has a molecular weight of 943.02 g/mol, XLogP of 14.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 5249671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).