10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran

C26H30O — CID 157443925

IUPAC10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran
SMILES[2H]C([2H])(c1ccc2c(ccc3c4ccc(C)c(C(C)(C)C)c4oc23)c1)C(C)(C)C
InChIInChI=1S/C26H30O/c1-16-8-11-21-20-13-10-18-14-17(15-25(2,3)4)9-12-19(18)23(20)27-24(21)22(16)26(5,6)7/h8-14H,15H2,1-7H3/i15D2
InChIKeyQBDCRLKHXNMXEM-DOBBINOXSA-N
MW360.54 g/mol
LogP7.93
Rot. Bonds1

About 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran

10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran (PubChem CID 157443925) has the molecular formula C26H30O and a molecular weight of 360.54 g/mol. Its IUPAC name is 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran
PubChem CID157443925
Molecular FormulaC26H30O
Molecular Weight360.54 g/mol
Exact Mass360.24
IUPAC Name10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran
SMILES[2H]C([2H])(c1ccc2c(ccc3c4ccc(C)c(C(C)(C)C)c4oc23)c1)C(C)(C)C
InChIInChI=1S/C26H30O/c1-16-8-11-21-20-13-10-18-14-17(15-25(2,3)4)9-12-19(18)23(20)27-24(21)22(16)26(5,6)7/h8-14H,15H2,1-7H3/i15D2
InChIKeyQBDCRLKHXNMXEM-DOBBINOXSA-N
XLogP7.93
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran with MolForge

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Related Compounds

5-tert-butyl-6-methyl-18-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 160733631
6-tert-butyl-3-isocyano-7-methyl-4-naphthalen-2-yldibenzofuran
CID 172534769
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166043874
12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 168816477
6-tert-butyl-1,7-dimethyl-3-(trideuteriomethyl)dibenzofuran
CID 160733628
21-tert-butyl-20-methyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 146820800
8-tert-butyl-7-methyl-2-phenyl-[1]benzofuro[2,3-b]pyridine
CID 172534782
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-[1]benzofuro[3,2-h]quinoline
CID 172522712
4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 166172190
8-N,8-N,23-N,23-N-tetrakis(3,4-dimethylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155359484
4-tert-butyl-3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran;8-tert-butyl-9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran;10-tert-butyl-9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran;5-tert-butyl-6-methyl-8-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene;8-tert-butyl-7-methyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene;10-tert-butyl-9-methyl-7-(trideuteriomethyl)phenanthro[1,2-b][1]benzofuran
CID 160855138
1-tert-butyl-2-methylnaphthalene
CID 3019593

Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran?
The IUPAC name of 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran (CID 157443925) is 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran?
The canonical SMILES for 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran is [2H]C([2H])(c1ccc2c(ccc3c4ccc(C)c(C(C)(C)C)c4oc23)c1)C(C)(C)C.
What is the InChIKey of 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran?
The InChIKey is QBDCRLKHXNMXEM-DOBBINOXSA-N. The full InChI is InChI=1S/C26H30O/c1-16-8-11-21-20-13-10-18-14-17(15-25(2,3)4)9-12-19(18)23(20)27-24(21)22(16)26(5,6)7/h8-14H,15H2,1-7H3/i15D2.
What are the key properties of 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran?
10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran has a molecular weight of 360.54 g/mol, XLogP of 7.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-3-(1,1-dideuterio-2,2-dimethylpropyl)-9-methylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 157443925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).