4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran

C135H102O6 — CID 159478485

IUPAC4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran
SMILESCCCCCc1cccc2c1oc1ccc3cc4ccccc4cc3c12.CCCCc1cccc2c1oc1ccc3cc4ccccc4cc3c12.CCCc1cccc2c1oc1ccc3cc4ccccc4cc3c12.Cc1cccc2c1oc1ccc3cc4ccccc4cc3c12.Cc1cccc2c1oc1ccc3cc4ccccc4cc3c12.Cc1cccc2c1oc1ccc3cc4ccccc4cc3c12
InChIInChI=1S/C25H22O.C24H20O.C23H18O.3C21H14O/c1-2-3-4-8-17-11-7-12-21-24-22-16-19-10-6-5-9-18(19)15-20(22)13-14-23(24)26-25(17)21;1-2-3-7-16-10-6-11-20-23-21-15-18-9-5-4-8-17(18)14-19(21)12-13-22(23)25-24(16)20;1-2-6-15-9-5-10-19-22-20-14-17-8-4-3-7-16(17)13-18(20)11-12-21(22)24-23(15)19;3*1-13-5-4-8-17-20-18-12-15-7-3-2-6-14(15)11-16(18)9-10-19(20)22-21(13)17/h5-7,9-16H,2-4,8H2,1H3;4-6,8-15H,2-3,7H2,1H3;3-5,7-14H,2,6H2,1H3;3*2-12H,1H3
InChIKeyLWROEIYTEXPCDB-UHFFFAOYSA-N
MW1820.29 g/mol
LogP40.31
Rot. Bonds9

About 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran

4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran (PubChem CID 159478485) has the molecular formula C135H102O6 and a molecular weight of 1820.29 g/mol. Its IUPAC name is 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran.

Molecular Properties

Compound Name4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran
PubChem CID159478485
Molecular FormulaC135H102O6
Molecular Weight1820.29 g/mol
Exact Mass1818.77
IUPAC Name4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran
SMILESCCCCCc1cccc2c1oc1ccc3cc4ccccc4cc3c12.CCCCc1cccc2c1oc1ccc3cc4ccccc4cc3c12.CCCc1cccc2c1oc1ccc3cc4ccccc4cc3c12.Cc1cccc2c1oc1ccc3cc4ccccc4cc3c12.Cc1cccc2c1oc1ccc3cc4ccccc4cc3c12.Cc1cccc2c1oc1ccc3cc4ccccc4cc3c12
InChIInChI=1S/C25H22O.C24H20O.C23H18O.3C21H14O/c1-2-3-4-8-17-11-7-12-21-24-22-16-19-10-6-5-9-18(19)15-20(22)13-14-23(24)26-25(17)21;1-2-3-7-16-10-6-11-20-23-21-15-18-9-5-4-8-17(18)14-19(21)12-13-22(23)25-24(16)20;1-2-6-15-9-5-10-19-22-20-14-17-8-4-3-7-16(17)13-18(20)11-12-21(22)24-23(15)19;3*1-13-5-4-8-17-20-18-12-15-7-3-2-6-14(15)11-16(18)9-10-19(20)22-21(13)17/h5-7,9-16H,2-4,8H2,1H3;4-6,8-15H,2-3,7H2,1H3;3-5,7-14H,2,6H2,1H3;3*2-12H,1H3
InChIKeyLWROEIYTEXPCDB-UHFFFAOYSA-N
XLogP40.31
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms141
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001820.29
LogP ≤ 540.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran with MolForge

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Related Compounds

4-butylanthra[2,1-b][1]benzofuran
CID 89117277
1-dodecylpentacene
CID 141370235
19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 118285693
lithium;1-hexylanthracene;hydride
CID 174350658
7,8,21,22-tetrabutyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 118151100
1-tetradecylnaphthalene
CID 14402128
1-hexylbenzo[a]pyrene
CID 139846085
dihydroxy(oxo)phosphanium;1-icosylanthracene
CID 87504793
1-pentylnaphtho[2,1-d][1,3,2]benzodioxaphosphepine
CID 71164953
1-propylnaphtho[2,1-b][1]benzofuran
CID 164945584
10-methylnaphtho[1,2-b][1]benzofuran
CID 58510874
anthra[2,1-b][1]benzofuran
CID 59403890

Frequently Asked Questions

What is the IUPAC name of 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran?
The IUPAC name of 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran (CID 159478485) is 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran.
What is the SMILES notation for 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran?
The canonical SMILES for 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran is CCCCCc1cccc2c1oc1ccc3cc4ccccc4cc3c12.CCCCc1cccc2c1oc1ccc3cc4ccccc4cc3c12.CCCc1cccc2c1oc1ccc3cc4ccccc4cc3c12.Cc1cccc2c1oc1ccc3cc4ccccc4cc3c12.Cc1cccc2c1oc1ccc3cc4ccccc4cc3c12.Cc1cccc2c1oc1ccc3cc4ccccc4cc3c12.
What is the InChIKey of 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran?
The InChIKey is LWROEIYTEXPCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O.C24H20O.C23H18O.3C21H14O/c1-2-3-4-8-17-11-7-12-21-24-22-16-19-10-6-5-9-18(19)15-20(22)13-14-23(24)26-25(17)21;1-2-3-7-16-10-6-11-20-23-21-15-18-9-5-4-8-17(18)14-19(21)12-13-22(23)25-24(16)20;1-2-6-15-9-5-10-19-22-20-14-17-8-4-3-7-16(17)13-18(20)11-12-21(22)24-23(15)19;3*1-13-5-4-8-17-20-18-12-15-7-3-2-6-14(15)11-16(18)9-10-19(20)22-21(13)17/h5-7,9-16H,2-4,8H2,1H3;4-6,8-15H,2-3,7H2,1H3;3-5,7-14H,2,6H2,1H3;3*2-12H,1H3.
What are the key properties of 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran?
4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran has a molecular weight of 1820.29 g/mol, XLogP of 40.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylanthra[2,1-b][1]benzofuran;tris(4-methylanthra[2,1-b][1]benzofuran);4-pentylanthra[2,1-b][1]benzofuran;4-propylanthra[2,1-b][1]benzofuran is sourced from PubChem (CID 159478485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).