3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline

C68H92O4Si2 — CID 59096238

IUPAC3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline
SMILESCCCCCOc1ccc([Si]2(c3ccc(OCCCCC)cc3)c3cc(C)c(OCCCCC)cc3-c3cc(OCCCCC)c(C)cc3[Si]2(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C68H92O4Si2/c1-9-15-21-27-55-29-37-59(38-30-55)73(60-39-31-56(32-40-60)28-22-16-10-2)67-49-53(7)65(71-47-25-19-13-5)51-63(67)64-52-66(72-48-26-20-14-6)54(8)50-68(64)74(73,61-41-33-57(34-42-61)69-45-23-17-11-3)62-43-35-58(36-44-62)70-46-24-18-12-4/h29-44,49-52H,9-28,45-48H2,1-8H3
InChIKeyHBKWHUQHYBYISX-UHFFFAOYSA-N
MW1029.65 g/mol
LogP14.74
Rot. Bonds32

About 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline

3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline (PubChem CID 59096238) has the molecular formula C68H92O4Si2 and a molecular weight of 1029.65 g/mol. Its IUPAC name is 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline.

Molecular Properties

Compound Name3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline
PubChem CID59096238
Molecular FormulaC68H92O4Si2
Molecular Weight1029.65 g/mol
Exact Mass1028.65
IUPAC Name3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline
SMILESCCCCCOc1ccc([Si]2(c3ccc(OCCCCC)cc3)c3cc(C)c(OCCCCC)cc3-c3cc(OCCCCC)c(C)cc3[Si]2(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C68H92O4Si2/c1-9-15-21-27-55-29-37-59(38-30-55)73(60-39-31-56(32-40-60)28-22-16-10-2)67-49-53(7)65(71-47-25-19-13-5)51-63(67)64-52-66(72-48-26-20-14-6)54(8)50-68(64)74(73,61-41-33-57(34-42-61)69-45-23-17-11-3)62-43-35-58(36-44-62)70-46-24-18-12-4/h29-44,49-52H,9-28,45-48H2,1-8H3
InChIKeyHBKWHUQHYBYISX-UHFFFAOYSA-N
XLogP14.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.65
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3,7-dimethyl-2,8-dipentoxy-5,5-bis(4-pentylphenyl)benzo[b][1]benzosilole
CID 59167384
4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine
CID 59167493
1-hexoxy-4-pentylbenzene
CID 54277450
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline
CID 59167408
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
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
1-nonoxy-4-propylbenzene
CID 118632119
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865649

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline?
The IUPAC name of 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline (CID 59096238) is 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline.
What is the SMILES notation for 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline?
The canonical SMILES for 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline is CCCCCOc1ccc([Si]2(c3ccc(OCCCCC)cc3)c3cc(C)c(OCCCCC)cc3-c3cc(OCCCCC)c(C)cc3[Si]2(c2ccc(CCCCC)cc2)c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline?
The InChIKey is HBKWHUQHYBYISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H92O4Si2/c1-9-15-21-27-55-29-37-59(38-30-55)73(60-39-31-56(32-40-60)28-22-16-10-2)67-49-53(7)65(71-47-25-19-13-5)51-63(67)64-52-66(72-48-26-20-14-6)54(8)50-68(64)74(73,61-41-33-57(34-42-61)69-45-23-17-11-3)62-43-35-58(36-44-62)70-46-24-18-12-4/h29-44,49-52H,9-28,45-48H2,1-8H3.
What are the key properties of 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline?
3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline has a molecular weight of 1029.65 g/mol, XLogP of 14.74, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline is sourced from PubChem (CID 59096238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).