acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate

C51H60MoN2O4 — CID 139130752

IUPACacetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate
SMILESCC#N.CC(C)(C)c1cc2c([O-])c(c1)Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])C2.[Mo+4].c1ccncc1
InChIInChI=1S/C44H56O4.C5H5N.C2H3N.Mo/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45;1-2-4-6-5-3-1;1-2-3;/h17-24,45-48H,13-16H2,1-12H3;1-5H;1H3;/q;;;+4/p-4
InChIKeyCWXPCYOGKSXCFJ-UHFFFAOYSA-J
MW860.99 g/mol
LogP9.46
Rot. Bonds

About acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate

acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate (PubChem CID 139130752) has the molecular formula C51H60MoN2O4 and a molecular weight of 860.99 g/mol. Its IUPAC name is acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate.

Molecular Properties

Compound Nameacetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate
PubChem CID139130752
Molecular FormulaC51H60MoN2O4
Molecular Weight860.99 g/mol
Exact Mass862.36
IUPAC Nameacetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate
SMILESCC#N.CC(C)(C)c1cc2c([O-])c(c1)Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])C2.[Mo+4].c1ccncc1
InChIInChI=1S/C44H56O4.C5H5N.C2H3N.Mo/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45;1-2-4-6-5-3-1;1-2-3;/h17-24,45-48H,13-16H2,1-12H3;1-5H;1H3;/q;;;+4/p-4
InChIKeyCWXPCYOGKSXCFJ-UHFFFAOYSA-J
XLogP9.46
TPSA128.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.99
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate with MolForge

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Related Compounds

1-(8,10,23-Trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium
CID 139043703
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
4-(25,26,27,28-Tetrapropoxy-17-pyridin-4-yl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)pyridine
CID 102423315
bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate
CID 139051369
1,2-Bis(4'-pyridyl)ethane-1,1,1-tris(4-hydroxyphenyl)ethane (1/2)
CID 139058432
1,2-Bis(4'-pyridyl)ethene-1,1,1-tris(4-hydroxyphenyl)ethane-methanol (1/1/1)
CID 139058433
(salen)Zn(py)
CID 139128919
(18) Dy(DBP)3(py)2
CID 139129342
Bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)
CID 139130092
Bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)
CID 139135846
Tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)
CID 139135847
Bis(2,6-diphenylphenolate);iron(2+);bis(pyridine)
CID 139135848

Frequently Asked Questions

What is the IUPAC name of acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate?
The IUPAC name of acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate (CID 139130752) is acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate.
What is the SMILES notation for acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate?
The canonical SMILES for acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate is CC#N.CC(C)(C)c1cc2c([O-])c(c1)Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1[O-])C2.[Mo+4].c1ccncc1.
What is the InChIKey of acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate?
The InChIKey is CWXPCYOGKSXCFJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H56O4.C5H5N.C2H3N.Mo/c1-41(2,3)33-17-25-13-27-19-34(42(4,5)6)21-29(38(27)46)15-31-23-36(44(10,11)12)24-32(40(31)48)16-30-22-35(43(7,8)9)20-28(39(30)47)14-26(18-33)37(25)45;1-2-4-6-5-3-1;1-2-3;/h17-24,45-48H,13-16H2,1-12H3;1-5H;1H3;/q;;;+4/p-4.
What are the key properties of acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate?
acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate has a molecular weight of 860.99 g/mol, XLogP of 9.46, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;molybdenum(4+);pyridine;5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrolate is sourced from PubChem (CID 139130752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).