bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene

C54H64GeN4O4 — CID 139173636

IUPACbis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Ge]1(O2)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.Cc1ccccc1.Cc1ccccc1.N#Cc1ccncc1.N#Cc1ccncc1
InChIInChI=1S/C28H40GeO4.2C7H8.2C6H4N2/c1-25(2,3)17-13-19(27(7,8)9)23-21(15-17)30-29(32-23)31-22-16-18(26(4,5)6)14-20(24(22)33-29)28(10,11)12;2*1-7-5-3-2-4-6-7;2*7-5-6-1-3-8-4-2-6/h13-16H,1-12H3;2*2-6H,1H3;2*1-4H
InChIKeyUXNNVCLQRIRUCK-UHFFFAOYSA-N
MW905.74 g/mol
LogP13.45
Rot. Bonds

About bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene

bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene (PubChem CID 139173636) has the molecular formula C54H64GeN4O4 and a molecular weight of 905.74 g/mol. Its IUPAC name is bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene.

Molecular Properties

Compound Namebis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene
PubChem CID139173636
Molecular FormulaC54H64GeN4O4
Molecular Weight905.74 g/mol
Exact Mass906.41
IUPAC Namebis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Ge]1(O2)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.Cc1ccccc1.Cc1ccccc1.N#Cc1ccncc1.N#Cc1ccncc1
InChIInChI=1S/C28H40GeO4.2C7H8.2C6H4N2/c1-25(2,3)17-13-19(27(7,8)9)23-21(15-17)30-29(32-23)31-22-16-18(26(4,5)6)14-20(24(22)33-29)28(10,11)12;2*1-7-5-3-2-4-6-7;2*7-5-6-1-3-8-4-2-6/h13-16H,1-12H3;2*2-6H,1H3;2*1-4H
InChIKeyUXNNVCLQRIRUCK-UHFFFAOYSA-N
XLogP13.45
TPSA110.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.74
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Dizinc;bis(3,5-ditert-butylbenzene-1,2-diolate);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(pyridine)
CID 139047279
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;3,5-ditert-butylbenzene-1,2-diolate;nickel(2+)
CID 139047677
3,5-Ditert-butylbenzene-1,2-diolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139132626
3,5-Ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate
CID 139133172
(3,5-tBu2Cat)3Mo(py)
CID 139140369
Acetonitrile;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);3,5-ditert-butylbenzene-1,2-diolate
CID 139141420
Bis(3,5-ditert-butylbenzene-1,2-diolate);bis(phenyl(pyridin-2-yl)diazene);bis(platinum(2+))
CID 139149563
tBu-Ni-tBu-Ni-Bip
CID 139168364
Mo(O)(DBCat)2(ONC5H4CH3) . 1.5 C6H12
CID 139182661
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)
CID 139189754
anthracene;1-(5-phenyl-4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-5-yl)-4-[(E)-2-[1-(5-phenyl-4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-5-yl)pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium
CID 168346079
1-(5-phenyl-4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-5-yl)-4-[(E)-2-[1-(5-phenyl-4,6-dioxa-5-boranuidatricyclo[7.4.0.03,7]trideca-1(13),2,7,9,11-pentaen-5-yl)pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;bis(propan-2-one)
CID 168346081

Frequently Asked Questions

What is the IUPAC name of bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene?
The IUPAC name of bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene (CID 139173636) is bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene.
What is the SMILES notation for bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene?
The canonical SMILES for bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Ge]1(O2)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.Cc1ccccc1.Cc1ccccc1.N#Cc1ccncc1.N#Cc1ccncc1.
What is the InChIKey of bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene?
The InChIKey is UXNNVCLQRIRUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40GeO4.2C7H8.2C6H4N2/c1-25(2,3)17-13-19(27(7,8)9)23-21(15-17)30-29(32-23)31-22-16-18(26(4,5)6)14-20(24(22)33-29)28(10,11)12;2*1-7-5-3-2-4-6-7;2*7-5-6-1-3-8-4-2-6/h13-16H,1-12H3;2*2-6H,1H3;2*1-4H.
What are the key properties of bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene?
bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene has a molecular weight of 905.74 g/mol, XLogP of 13.45, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyridine-4-carbonitrile);4,4',6,6'-tetratert-butyl-2,2'-spirobi[1,3,2-benzodioxagermole];toluene is sourced from PubChem (CID 139173636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).