1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene

C124H108O4S4 — CID 157173331

IUPAC1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
SMILESCc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1ccc2sc3ccccc3c2c1.Cc1cccc(C(C)C)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1C(C)C
InChIInChI=1S/4C13H10O.4C13H10S.2C10H14/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3/h8*2-8H,1H3;2*4-8H,1-3H3
InChIKeyANSNBBPGCSNUQH-UHFFFAOYSA-N
MW1790.49 g/mol
LogP39.27
Rot. Bonds2

About 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene

1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene (PubChem CID 157173331) has the molecular formula C124H108O4S4 and a molecular weight of 1790.49 g/mol. Its IUPAC name is 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
PubChem CID157173331
Molecular FormulaC124H108O4S4
Molecular Weight1790.49 g/mol
Exact Mass1788.71
IUPAC Name1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
SMILESCc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1ccc2sc3ccccc3c2c1.Cc1cccc(C(C)C)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1C(C)C
InChIInChI=1S/4C13H10O.4C13H10S.2C10H14/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3/h8*2-8H,1H3;2*4-8H,1-3H3
InChIKeyANSNBBPGCSNUQH-UHFFFAOYSA-N
XLogP39.27
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001790.49
LogP ≤ 539.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene with MolForge

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Related Compounds

Dehydrogenase, Formate
CID 168009894
Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate
CID 168009950
4-[15-(3,4-Difluorophenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl]dibenzofuran
CID 89516451
1-[4-[4,9-Bis(2-butyloctoxy)-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl]-3-fluoro-6-methylthieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one
CID 89969246
1-[6-[2-Tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one
CID 118258901
1-[6-[4,8-Bis(5-methylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophen-2-yl]ethanone
CID 118314859
Methyl 3-fluoro-6-[8-(3-octylfuran-2-yl)-4-(5-octylfuran-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-phenylthieno[3,4-b]thiophene-2-carboxylate
CID 118314876
(7-Oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
CID 118314877
Anthracen-2-yl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
CID 118314878
(2-Oxochromen-6-yl) 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-methoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
CID 118314880
1-[6-[4,8-Bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one
CID 121306037
2-[2-(3-Fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran
CID 122576767

Frequently Asked Questions

What is the IUPAC name of 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene?
The IUPAC name of 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene (CID 157173331) is 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene.
What is the SMILES notation for 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene?
The canonical SMILES for 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene is Cc1ccc2c(c1)oc1ccccc12.Cc1ccc2c(c1)sc1ccccc12.Cc1ccc2oc3ccccc3c2c1.Cc1ccc2sc3ccccc3c2c1.Cc1cccc(C(C)C)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.Cc1ccccc1C(C)C.
What is the InChIKey of 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene?
The InChIKey is ANSNBBPGCSNUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H10O.4C13H10S.2C10H14/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3/h8*2-8H,1H3;2*4-8H,1-3H3.
What are the key properties of 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene?
1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene has a molecular weight of 1790.49 g/mol, XLogP of 39.27, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene is sourced from PubChem (CID 157173331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).