7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine

C38H35N2O+ — CID 158869155

IUPAC7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine
SMILES[2H]C([2H])([2H])C1(C)c2ccccc2C2(CCCC2)c2cc(-c3cc[n+](C)c(-c4c(C)ccc5c4oc4cccnc45)c3)ccc21
InChIInChI=1S/C38H35N2O/c1-24-13-15-27-35-33(12-9-20-39-35)41-36(27)34(24)32-23-26(17-21-40(32)4)25-14-16-29-31(22-25)38(18-7-8-19-38)30-11-6-5-10-28(30)37(29,2)3/h5-6,9-17,20-23H,7-8,18-19H2,1-4H3/q+1/i2D3
InChIKeyWEPIJZCNNGPDEN-BMSJAHLVSA-N
MW538.73 g/mol
LogP8.95
Rot. Bonds3

About 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine

7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 158869155) has the molecular formula C38H35N2O+ and a molecular weight of 538.73 g/mol. Its IUPAC name is 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine
PubChem CID158869155
Molecular FormulaC38H35N2O+
Molecular Weight538.73 g/mol
Exact Mass538.29
IUPAC Name7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine
SMILES[2H]C([2H])([2H])C1(C)c2ccccc2C2(CCCC2)c2cc(-c3cc[n+](C)c(-c4c(C)ccc5c4oc4cccnc45)c3)ccc21
InChIInChI=1S/C38H35N2O/c1-24-13-15-27-35-33(12-9-20-39-35)41-36(27)34(24)32-23-26(17-21-40(32)4)25-14-16-29-31(22-25)38(18-7-8-19-38)30-11-6-5-10-28(30)37(29,2)3/h5-6,9-17,20-23H,7-8,18-19H2,1-4H3/q+1/i2D3
InChIKeyWEPIJZCNNGPDEN-BMSJAHLVSA-N
XLogP8.95
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine with MolForge

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Related Compounds

8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140869192
CID 162140769
CID 162140769
CID 140869155
CID 140869155
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
1-methyl-2-(3'-methylspiro[cyclopentane-1,11'-fluoreno[3,2-b][1]benzofuran]-4'-yl)pyridin-1-ium
CID 155648941
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 167357324
18-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-17-methyl-9,9-bis(trideuteriomethyl)-20-oxa-7-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 155648844
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044129
4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
CID 159837594
16-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-9,14-dioxa-4-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 159507953
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]silane
CID 166051804

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine (CID 158869155) is 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine is [2H]C([2H])([2H])C1(C)c2ccccc2C2(CCCC2)c2cc(-c3cc[n+](C)c(-c4c(C)ccc5c4oc4cccnc45)c3)ccc21.
What is the InChIKey of 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is WEPIJZCNNGPDEN-BMSJAHLVSA-N. The full InChI is InChI=1S/C38H35N2O/c1-24-13-15-27-35-33(12-9-20-39-35)41-36(27)34(24)32-23-26(17-21-40(32)4)25-14-16-29-31(22-25)38(18-7-8-19-38)30-11-6-5-10-28(30)37(29,2)3/h5-6,9-17,20-23H,7-8,18-19H2,1-4H3/q+1/i2D3.
What are the key properties of 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine?
7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 538.73 g/mol, XLogP of 8.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[1-methyl-4-[10-methyl-10-(trideuteriomethyl)spiro[anthracene-9,1'-cyclopentane]-2-yl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 158869155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).