dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane

C58H84Li2N6NbO8-4 — CID 139106667

IUPACdilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Li+].[Li+].[Nb].c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1.c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1
InChIInChI=1S/2C13H10N3.8C4H8O.2Li.Nb/c2*1-4-10(14-7-1)13(11-5-2-8-15-11)12-6-3-9-16-12;8*1-2-4-5-3-1;;;/h2*1-9,13H;8*1-4H2;;;/q2*-3;;;;;;;;;2*+1;
InChIKeyBVTTVOVDDWRGGP-UHFFFAOYSA-N
MW1100.13 g/mol
LogP3.86
Rot. Bonds6

About dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane

dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane (PubChem CID 139106667) has the molecular formula C58H84Li2N6NbO8-4 and a molecular weight of 1100.13 g/mol. Its IUPAC name is dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane.

Molecular Properties

Compound Namedilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane
PubChem CID139106667
Molecular FormulaC58H84Li2N6NbO8-4
Molecular Weight1100.13 g/mol
Exact Mass1099.58
IUPAC Namedilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Li+].[Li+].[Nb].c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1.c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1
InChIInChI=1S/2C13H10N3.8C4H8O.2Li.Nb/c2*1-4-10(14-7-1)13(11-5-2-8-15-11)12-6-3-9-16-12;8*1-2-4-5-3-1;;;/h2*1-9,13H;8*1-4H2;;;/q2*-3;;;;;;;;;2*+1;
InChIKeyBVTTVOVDDWRGGP-UHFFFAOYSA-N
XLogP3.86
TPSA158.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001100.13
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane with MolForge

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Related Compounds

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5,10-Bis(1-ethylpyridin-1-ium-2-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]porphyrin-21,23-diide;5,10-bis(1-ethylpyridin-1-ium-3-yl)-15,20-bis[1-(2,2,2-trifluoroethyl)pyridin-1-ium-3-yl]porphyrin-21,23-diide;tris(manganese(2+));5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide
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18a,21a,22,25,50a,53a,54,57,86,89-Decaoxa-2a,5a,6,9,12a,15a,16,19,24a,28,31,38,41,47a,48,51,56a,60,62a,63,63a,66a,67a,70,70a,73,78a,79a,83,92-triacontazahenicosacyclo[156.2.2.24,7.28,11.214,17.230,33.236,39.240,43.246,49.262,65.268,71.272,75.278,81.294,97.2100,103.2104,107.2110,113.2126,129.2132,135.2136,139.2142,145]dicta-a(1a),b(99a),1(61a),2a(3a),4,4a(5a),6,6a(7a),8,10,10a(11a),12a(13a),14,14a(15a),16,18,24a(25a),26a(70a),27a(28a),28,29a(69a),30,32,32a(68a),33a(34a),35a(67a),36,36a(66a),37a(38a),38,39a(65a),40,42,42a(64a),43a(44a),45a(63a),46,46a(47a),48,50,56a(57a),58a(62a),59a(60a),60,62,64,68,70,71a(72a),72,73a(74a),74,75a(76a),77a(97),78(80a),78a(94),79,79a(81),81a(82a),82,83a(84a),85a(86a),87a(88a),89a(90a),91a(92a),92,93a(94a),95,95a(96a),97a(98a)-heptacontaene;pentakis(iron(2+))
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Frequently Asked Questions

What is the IUPAC name of dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane?
The IUPAC name of dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane (CID 139106667) is dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane.
What is the SMILES notation for dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane?
The canonical SMILES for dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.[Li+].[Li+].[Nb].c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1.c1c[n-]c(C(c2ccc[n-]2)c2ccc[n-]2)c1.
What is the InChIKey of dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane?
The InChIKey is BVTTVOVDDWRGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10N3.8C4H8O.2Li.Nb/c2*1-4-10(14-7-1)13(11-5-2-8-15-11)12-6-3-9-16-12;8*1-2-4-5-3-1;;;/h2*1-9,13H;8*1-4H2;;;/q2*-3;;;;;;;;;2*+1;.
What are the key properties of dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane?
dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane has a molecular weight of 1100.13 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;bis(2-[di(pyrrol-1-id-2-yl)methyl]pyrrol-1-ide);niobium;oxolane is sourced from PubChem (CID 139106667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).