[4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane

C35H31GeN2O+ — CID 172542690

IUPAC[4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c([N+]#[C-])c([Ge](C)(c4ccccc4)c4ccccc4)ccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C35H31GeN2O/c1-23-17-18-28-29-19-20-30(36(4,26-13-9-7-10-14-26)27-15-11-8-12-16-27)33(37-5)35(29)39-34(28)32(23)31-21-24(2)25(3)22-38(31)6/h7-22H,1-4,6H3/q+1/i2D3,3D3
InChIKeyPRRIVQDBIQWJHG-XERRXZQWSA-N
MW574.29 g/mol
LogP6.65
Rot. Bonds6

About [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane

[4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane (PubChem CID 172542690) has the molecular formula C35H31GeN2O+ and a molecular weight of 574.29 g/mol. Its IUPAC name is [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane.

Molecular Properties

Compound Name[4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane
PubChem CID172542690
Molecular FormulaC35H31GeN2O+
Molecular Weight574.29 g/mol
Exact Mass575.20
IUPAC Name[4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c([N+]#[C-])c([Ge](C)(c4ccccc4)c4ccccc4)ccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C35H31GeN2O/c1-23-17-18-28-29-19-20-30(36(4,26-13-9-7-10-14-26)27-15-11-8-12-16-27)33(37-5)35(29)39-34(28)32(23)31-21-24(2)25(3)22-38(31)6/h7-22H,1-4,6H3/q+1/i2D3,3D3
InChIKeyPRRIVQDBIQWJHG-XERRXZQWSA-N
XLogP6.65
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.29
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-3-[4-[methyl(diphenyl)germyl]phenyl]dibenzofuran-4-carbonitrile
CID 172542842
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803
7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823590
2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 177273062
1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 168730919
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
2-(7-isocyano-3,6,8-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615361
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 147816252
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211
2-[7-(2,4-dimethylphenyl)-6-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615938

Frequently Asked Questions

What is the IUPAC name of [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane?
The IUPAC name of [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane (CID 172542690) is [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane.
What is the SMILES notation for [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane?
The canonical SMILES for [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane is [2H]C([2H])([2H])c1cc(-c2c(C)ccc3c2oc2c([N+]#[C-])c([Ge](C)(c4ccccc4)c4ccccc4)ccc23)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane?
The InChIKey is PRRIVQDBIQWJHG-XERRXZQWSA-N. The full InChI is InChI=1S/C35H31GeN2O/c1-23-17-18-28-29-19-20-30(36(4,26-13-9-7-10-14-26)27-15-11-8-12-16-27)33(37-5)35(29)39-34(28)32(23)31-21-24(2)25(3)22-38(31)6/h7-22H,1-4,6H3/q+1/i2D3,3D3.
What are the key properties of [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane?
[4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane has a molecular weight of 574.29 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-isocyano-7-methyl-6-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-yl]-methyl-diphenylgermane is sourced from PubChem (CID 172542690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).