3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline

C29H27NO — CID 176812433

IUPAC3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline
SMILES[2H]c1nc(-c2cc(C)cc3c2oc2ccccc23)c2cc3c(cc2c1[2H])C(C)(C)CC3(C)C
InChIInChI=1S/C29H27NO/c1-17-12-21-19-8-6-7-9-25(19)31-27(21)22(13-17)26-20-15-24-23(14-18(20)10-11-30-26)28(2,3)16-29(24,4)5/h6-15H,16H2,1-5H3/i10D,11D
InChIKeyXZHGKIZZLNXLSZ-MIBQVNFTSA-N
MW407.55 g/mol
LogP8.07
Rot. Bonds1

About 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline

3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline (PubChem CID 176812433) has the molecular formula C29H27NO and a molecular weight of 407.55 g/mol. Its IUPAC name is 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline.

Molecular Properties

Compound Name3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline
PubChem CID176812433
Molecular FormulaC29H27NO
Molecular Weight407.55 g/mol
Exact Mass407.22
IUPAC Name3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline
SMILES[2H]c1nc(-c2cc(C)cc3c2oc2ccccc23)c2cc3c(cc2c1[2H])C(C)(C)CC3(C)C
InChIInChI=1S/C29H27NO/c1-17-12-21-19-8-6-7-9-25(19)31-27(21)22(13-17)26-20-15-24-23(14-18(20)10-11-30-26)28(2,3)16-29(24,4)5/h6-15H,16H2,1-5H3/i10D,11D
InChIKeyXZHGKIZZLNXLSZ-MIBQVNFTSA-N
XLogP8.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline with MolForge

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Related Compounds

6-(2,2-dimethylpropyl)-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683685
7-isocyano-4-(2-methyldibenzofuran-4-yl)quinazoline
CID 157423361
5-fluoro-1-(2-methyldibenzofuran-4-yl)-4-propan-2-ylisoquinoline
CID 170683645
7-fluoro-1-(2-methyldibenzofuran-4-yl)-5-propan-2-ylisoquinoline
CID 170683675
4-(4-iodophenyl)-2-methyldibenzofuran
CID 161298948
3,4-dideuterio-2-dibenzofuran-4-yl-5-methylpyridine
CID 154588250
4-cyclohexyl-7-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683606
5-cyclohexyl-4-fluoro-1-(2-methyldibenzofuran-4-yl)isoquinoline
CID 170683640
2-[4-(2-methyldibenzofuran-4-yl)phenyl]-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176757249
4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran
CID 121421222
11-dibenzofuran-4-yl-5,5,7,7,14,21,21,23,23-nonamethyl-17-(3,9,9,10,10-pentamethylanthracen-2-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene
CID 167391721
2-methyldibenzofuran-4-carboxylic acid
CID 167268287

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline?
The IUPAC name of 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline (CID 176812433) is 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline.
What is the SMILES notation for 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline?
The canonical SMILES for 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline is [2H]c1nc(-c2cc(C)cc3c2oc2ccccc23)c2cc3c(cc2c1[2H])C(C)(C)CC3(C)C.
What is the InChIKey of 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline?
The InChIKey is XZHGKIZZLNXLSZ-MIBQVNFTSA-N. The full InChI is InChI=1S/C29H27NO/c1-17-12-21-19-8-6-7-9-25(19)31-27(21)22(13-17)26-20-15-24-23(14-18(20)10-11-30-26)28(2,3)16-29(24,4)5/h6-15H,16H2,1-5H3/i10D,11D.
What are the key properties of 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline?
3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline has a molecular weight of 407.55 g/mol, XLogP of 8.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-6,6,8,8-tetramethyl-1-(2-methyldibenzofuran-4-yl)-7H-cyclopenta[g]isoquinoline is sourced from PubChem (CID 176812433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).