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

C40H72N4O2Si2 — CID 59167400

IUPAC5-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
SMILESCCCCCOc1cc2c(cc1C)[Si](N(CC)CC)(N(CC)CC)[Si](N(CC)CC)(N(CC)CC)c1cc(C)c(OCCCCC)cc1-2
InChIInChI=1S/C40H72N4O2Si2/c1-13-23-25-27-45-37-31-35-36-32-38(46-28-26-24-14-2)34(12)30-40(36)48(43(19-7)20-8,44(21-9)22-10)47(41(15-3)16-4,42(17-5)18-6)39(35)29-33(37)11/h29-32H,13-28H2,1-12H3
InChIKeyGQFKWKJVYKFUBF-UHFFFAOYSA-N
MW697.21 g/mol
LogP7.87
Rot. Bonds22

About 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

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 (PubChem CID 59167400) has the molecular formula C40H72N4O2Si2 and a molecular weight of 697.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID59167400
Molecular FormulaC40H72N4O2Si2
Molecular Weight697.21 g/mol
Exact Mass696.52
IUPAC Name5-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
SMILESCCCCCOc1cc2c(cc1C)[Si](N(CC)CC)(N(CC)CC)[Si](N(CC)CC)(N(CC)CC)c1cc(C)c(OCCCCC)cc1-2
InChIInChI=1S/C40H72N4O2Si2/c1-13-23-25-27-45-37-31-35-36-32-38(46-28-26-24-14-2)34(12)30-40(36)48(43(19-7)20-8,44(21-9)22-10)47(41(15-3)16-4,42(17-5)18-6)39(35)29-33(37)11/h29-32H,13-28H2,1-12H3
InChIKeyGQFKWKJVYKFUBF-UHFFFAOYSA-N
XLogP7.87
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.21
LogP ≤ 57.87
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'}

Analyze 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 with MolForge

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Related Compounds

1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline
CID 59167408
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
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
3,8-dimethyl-2,9-dipentoxy-5,5-bis(4-pentoxyphenyl)-6,6-bis(4-pentylphenyl)benzo[c][1,2]benzodisiline
CID 59096238
3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole
CID 58273961
2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 20764472
1,4-dimethyl-2-pentoxybenzene
CID 59184214
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCOc1cc2c(cc1C)[Si](N(CC)CC)(N(CC)CC)[Si](N(CC)CC)(N(CC)CC)c1cc(C)c(OCCCCC)cc1-2.
What is the InChIKey of 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?
The InChIKey is GQFKWKJVYKFUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N4O2Si2/c1-13-23-25-27-45-37-31-35-36-32-38(46-28-26-24-14-2)34(12)30-40(36)48(43(19-7)20-8,44(21-9)22-10)47(41(15-3)16-4,42(17-5)18-6)39(35)29-33(37)11/h29-32H,13-28H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 697.21 g/mol, XLogP of 7.87, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59167400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).