bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene

C86H95N3O7 — CID 157234969

IUPACbis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene
SMILESCC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1
InChIInChI=1S/C12H14.4C11H12O.3C10H11NO/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-10-9(5-8)11-6-12-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;4*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyAUNJCNCYGNTJLO-UHFFFAOYSA-N
MW1282.72 g/mol
LogP26.46
Rot. Bonds8

About bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene

bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene (PubChem CID 157234969) has the molecular formula C86H95N3O7 and a molecular weight of 1282.72 g/mol. Its IUPAC name is bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene.

Molecular Properties

Compound Namebis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene
PubChem CID157234969
Molecular FormulaC86H95N3O7
Molecular Weight1282.72 g/mol
Exact Mass1281.72
IUPAC Namebis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene
SMILESCC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1
InChIInChI=1S/C12H14.4C11H12O.3C10H11NO/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-10-9(5-8)11-6-12-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;4*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyAUNJCNCYGNTJLO-UHFFFAOYSA-N
XLogP26.46
TPSA130.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001282.72
LogP ≤ 526.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene 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

5-Benzoxazoleethanol, beta-methyl-2-phenyl-, hydrate (4:1)
CID 46400
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]benzo[e][1,3]benzoxazole
CID 172463882
methyl (1S,2S,5S,8R,10S,11S)-19-[4-(diethylcarbamoyl)phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177641330
methyl (1S,2S,5S,8R,10S,11S)-1,2,5,8,11,22-hexamethyl-19-[4-(morpholine-4-carbonyl)phenyl]-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177641602
methyl (1S,2S,5S,8R,10S,11S)-1,2,5,8,11,22-hexamethyl-19-[4-(piperidine-1-carbonyl)phenyl]-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177643281
methyl (1S,2S,5S,8R,10S,11S)-19-[4-(benzylcarbamoyl)phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177643881
methyl (1S,2S,5S,8R,10S,11S)-1,2,5,8,11,22-hexamethyl-19-[4-[(4-methylphenyl)methylcarbamoyl]phenyl]-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177644901
methyl (1S,2S,5S,8R,10S,11S)-19-[4-(dimethylcarbamoyl)phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177645445
2,2'-(Naphthalene-1,4-diyl)bis(5-tert-butyl-1,3-benzoxazole)
CID 18381170
2-[3,8-Di(dibenzofuran-4-yl)pyren-1-yl]-5-(4-fluorophenyl)-1,3-benzoxazole
CID 57610595
2-[3,8-Di(dibenzofuran-4-yl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole
CID 57610751
2-[4-[4-[6-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole
CID 57957973

Frequently Asked Questions

What is the IUPAC name of bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene?
The IUPAC name of bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene (CID 157234969) is bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene.
What is the SMILES notation for bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene?
The canonical SMILES for bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene is CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1.
What is the InChIKey of bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene?
The InChIKey is AUNJCNCYGNTJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.4C11H12O.3C10H11NO/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-10-9(5-8)11-6-12-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;4*3-8H,1-2H3;3*3-7H,1-2H3.
What are the key properties of bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene?
bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene has a molecular weight of 1282.72 g/mol, XLogP of 26.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-propan-2-yl-1-benzofuran);bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene is sourced from PubChem (CID 157234969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).