3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline

C48H52O6Si2 — CID 59167408

IUPAC3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline
SMILESCCCCCOc1cc2c(cc1C)[Si](Oc1ccccc1)(Oc1ccccc1)[Si](Oc1ccccc1)(Oc1ccccc1)c1cc(C)c(OCCCCC)cc1-2
InChIInChI=1S/C48H52O6Si2/c1-5-7-21-31-49-45-35-43-44-36-46(50-32-22-8-6-2)38(4)34-48(44)56(53-41-27-17-11-18-28-41,54-42-29-19-12-20-30-42)55(47(43)33-37(45)3,51-39-23-13-9-14-24-39)52-40-25-15-10-16-26-40/h9-20,23-30,33-36H,5-8,21-22,31-32H2,1-4H3
InChIKeyFUZOBEKLFGSGED-UHFFFAOYSA-N
MW781.11 g/mol
LogP10.81
Rot. Bonds18

About 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline

3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline (PubChem CID 59167408) has the molecular formula C48H52O6Si2 and a molecular weight of 781.11 g/mol. Its IUPAC name is 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline.

Molecular Properties

Compound Name3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline
PubChem CID59167408
Molecular FormulaC48H52O6Si2
Molecular Weight781.11 g/mol
Exact Mass780.33
IUPAC Name3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline
SMILESCCCCCOc1cc2c(cc1C)[Si](Oc1ccccc1)(Oc1ccccc1)[Si](Oc1ccccc1)(Oc1ccccc1)c1cc(C)c(OCCCCC)cc1-2
InChIInChI=1S/C48H52O6Si2/c1-5-7-21-31-49-45-35-43-44-36-46(50-32-22-8-6-2)38(4)34-48(44)56(53-41-27-17-11-18-28-41,54-42-29-19-12-20-30-42)55(47(43)33-37(45)3,51-39-23-13-9-14-24-39)52-40-25-15-10-16-26-40/h9-20,23-30,33-36H,5-8,21-22,31-32H2,1-4H3
InChIKeyFUZOBEKLFGSGED-UHFFFAOYSA-N
XLogP10.81
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.11
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N,5-N,5-N',5-N',6-N,6-N,6-N',6-N'-octaethyl-3,8-dimethyl-2,9-dipentoxybenzo[c][1,2]benzodisiline-5,5,6,6-tetramine
CID 59167400
4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine
CID 59167493
3,7-dimethyl-2,8-dipentoxy-5,5-bis(4-pentylphenyl)benzo[b][1]benzosilole
CID 59167384
3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline
CID 59096238
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 20764472
2-methyl-1-octoxy-4-phenylbenzene
CID 23393452
1-(4-methyl-2,5-dipentoxyphenyl)-N-phenylmethanimine
CID 102439863
pentoxybenzene;undecane
CID 174778179
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
ethane;1-methyl-2-pentoxybenzene
CID 143283195

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline?
The IUPAC name of 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline (CID 59167408) is 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline.
What is the SMILES notation for 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline?
The canonical SMILES for 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline is CCCCCOc1cc2c(cc1C)[Si](Oc1ccccc1)(Oc1ccccc1)[Si](Oc1ccccc1)(Oc1ccccc1)c1cc(C)c(OCCCCC)cc1-2.
What is the InChIKey of 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline?
The InChIKey is FUZOBEKLFGSGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52O6Si2/c1-5-7-21-31-49-45-35-43-44-36-46(50-32-22-8-6-2)38(4)34-48(44)56(53-41-27-17-11-18-28-41,54-42-29-19-12-20-30-42)55(47(43)33-37(45)3,51-39-23-13-9-14-24-39)52-40-25-15-10-16-26-40/h9-20,23-30,33-36H,5-8,21-22,31-32H2,1-4H3.
What are the key properties of 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline?
3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline has a molecular weight of 781.11 g/mol, XLogP of 10.81, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline is sourced from PubChem (CID 59167408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).