1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene

C22H28 — CID 167379549

IUPAC1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])C(C)(C)c1c([2H])c([2H])c([2H])c(C(C)(C)C)c1C2(C)C
InChIInChI=1S/C22H28/c1-20(2,3)17-13-10-14-18-19(17)22(6,7)16-12-9-8-11-15(16)21(18,4)5/h8-14H,1-7H3/i8D,9D,10D,11D,12D,13D,14D
InChIKeyNLNOTWGFWCDCSY-RQSBUPHTSA-N
MW299.51 g/mol
LogP5.95
Rot. Bonds

About 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene

1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene (PubChem CID 167379549) has the molecular formula C22H28 and a molecular weight of 299.51 g/mol. Its IUPAC name is 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene.

Molecular Properties

Compound Name1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene
PubChem CID167379549
Molecular FormulaC22H28
Molecular Weight299.51 g/mol
Exact Mass299.26
IUPAC Name1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])C(C)(C)c1c([2H])c([2H])c([2H])c(C(C)(C)C)c1C2(C)C
InChIInChI=1S/C22H28/c1-20(2,3)17-13-10-14-18-19(17)22(6,7)16-12-9-8-11-15(16)21(18,4)5/h8-14H,1-7H3/i8D,9D,10D,11D,12D,13D,14D
InChIKeyNLNOTWGFWCDCSY-RQSBUPHTSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-tert-butyl-3,4,5,6-tetradeuterio-N,N-bis(trideuteriomethyl)aniline
CID 171427393
1,2,3,4,5,6,8-heptadeuterio-7,9,9-trimethylfluorene
CID 155619986
1,2-dideuterio-9,9-dimethylfluorene
CID 175772384
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
9-[(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)methyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 167379526
1,4,6-tritert-butyl-9,9-dimethylfluorene
CID 168803063
1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
CID 166010763
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran
CID 157199976
7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
CID 164841428
1-tert-butyl-2,3,5,6-tetradeuterio-4-fluorobenzene
CID 130395624
2,4-ditert-butyl-9,9-dimethylfluorene
CID 140861200
3,4-ditert-butylfuran
CID 15635411

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene?
The IUPAC name of 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene (CID 167379549) is 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene.
What is the SMILES notation for 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene?
The canonical SMILES for 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene is [2H]c1c([2H])c([2H])c2c(c1[2H])C(C)(C)c1c([2H])c([2H])c([2H])c(C(C)(C)C)c1C2(C)C.
What is the InChIKey of 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene?
The InChIKey is NLNOTWGFWCDCSY-RQSBUPHTSA-N. The full InChI is InChI=1S/C22H28/c1-20(2,3)17-13-10-14-18-19(17)22(6,7)16-12-9-8-11-15(16)21(18,4)5/h8-14H,1-7H3/i8D,9D,10D,11D,12D,13D,14D.
What are the key properties of 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene?
1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene has a molecular weight of 299.51 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,4,5,6,7,8-heptadeuterio-9,9,10,10-tetramethylanthracene is sourced from PubChem (CID 167379549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).