8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium

C33H29N2O+ — CID 171459074

IUPAC8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium
SMILES[2H]c1cccc2c3cccc([2H])c3n(-c3cccc4c3OC3C(c5cc(C)cc(C)c5C)=[N+](C)C=CC43)c12
InChIInChI=1S/C33H29N2O/c1-20-18-21(2)22(3)27(19-20)31-33-26(16-17-34(31)4)25-12-9-15-30(32(25)36-33)35-28-13-7-5-10-23(28)24-11-6-8-14-29(24)35/h5-19,26,33H,1-4H3/q+1/i13D,14D
InChIKeyDNBXXTWRVPIECV-FLZZRPEZSA-N
MW471.62 g/mol
LogP7.21
Rot. Bonds2

About 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium

8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium (PubChem CID 171459074) has the molecular formula C33H29N2O+ and a molecular weight of 471.62 g/mol. Its IUPAC name is 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium
PubChem CID171459074
Molecular FormulaC33H29N2O+
Molecular Weight471.62 g/mol
Exact Mass471.24
IUPAC Name8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium
SMILES[2H]c1cccc2c3cccc([2H])c3n(-c3cccc4c3OC3C(c5cc(C)cc(C)c5C)=[N+](C)C=CC43)c12
InChIInChI=1S/C33H29N2O/c1-20-18-21(2)22(3)27(19-20)31-33-26(16-17-34(31)4)25-12-9-15-30(32(25)36-33)35-28-13-7-5-10-23(28)24-11-6-8-14-29(24)35/h5-19,26,33H,1-4H3/q+1/i13D,14D
InChIKeyDNBXXTWRVPIECV-FLZZRPEZSA-N
XLogP7.21
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171459027
2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459433
7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171458912
9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-5-yl]carbazole
CID 171459011
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
[4-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-trimethylsilane
CID 171459391
9-[2-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 67374081
trimethyl-[9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-4-yl]carbazol-2-yl]germane
CID 171459403
9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-5-yl]carbazole-1-carbonitrile
CID 171459293
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-5a,9a-dihydrodibenzofuran-4-yl]-3-phenylcarbazole
CID 166668322
2-methyl-3-[3-[9-(3-phenylphenyl)-9H-fluoren-3-yl]carbazol-9-yl]benzenethiol
CID 170132483
1-isocyano-9-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]carbazole
CID 171459296

Frequently Asked Questions

What is the IUPAC name of 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium?
The IUPAC name of 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium (CID 171459074) is 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium.
What is the SMILES notation for 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium?
The canonical SMILES for 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium is [2H]c1cccc2c3cccc([2H])c3n(-c3cccc4c3OC3C(c5cc(C)cc(C)c5C)=[N+](C)C=CC43)c12.
What is the InChIKey of 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium?
The InChIKey is DNBXXTWRVPIECV-FLZZRPEZSA-N. The full InChI is InChI=1S/C33H29N2O/c1-20-18-21(2)22(3)27(19-20)31-33-26(16-17-34(31)4)25-12-9-15-30(32(25)36-33)35-28-13-7-5-10-23(28)24-11-6-8-14-29(24)35/h5-19,26,33H,1-4H3/q+1/i13D,14D.
What are the key properties of 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium?
8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium has a molecular weight of 471.62 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium is sourced from PubChem (CID 171459074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).