4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine

C44H48N4O2Si2 — CID 59167493

IUPAC4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine
SMILESCCCCCOc1cc2c(cc1C)[Si](c1ccncc1)(c1ccncc1)[Si](c1ccncc1)(c1ccncc1)c1cc(C)c(OCCCCC)cc1-2
InChIInChI=1S/C44H48N4O2Si2/c1-5-7-9-27-49-41-31-39-40-32-42(50-28-10-8-6-2)34(4)30-44(40)52(37-15-23-47-24-16-37,38-17-25-48-26-18-38)51(43(39)29-33(41)3,35-11-19-45-20-12-35)36-13-21-46-22-14-36/h11-26,29-32H,5-10,27-28H2,1-4H3
InChIKeyCPZRCKWWKTYRND-UHFFFAOYSA-N
MW721.07 g/mol
LogP5.72
Rot. Bonds14

About 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine

4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine (PubChem CID 59167493) has the molecular formula C44H48N4O2Si2 and a molecular weight of 721.07 g/mol. Its IUPAC name is 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine.

Molecular Properties

Compound Name4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine
PubChem CID59167493
Molecular FormulaC44H48N4O2Si2
Molecular Weight721.07 g/mol
Exact Mass720.33
IUPAC Name4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine
SMILESCCCCCOc1cc2c(cc1C)[Si](c1ccncc1)(c1ccncc1)[Si](c1ccncc1)(c1ccncc1)c1cc(C)c(OCCCCC)cc1-2
InChIInChI=1S/C44H48N4O2Si2/c1-5-7-9-27-49-41-31-39-40-32-42(50-28-10-8-6-2)34(4)30-44(40)52(37-15-23-47-24-16-37,38-17-25-48-26-18-38)51(43(39)29-33(41)3,35-11-19-45-20-12-35)36-13-21-46-22-14-36/h11-26,29-32H,5-10,27-28H2,1-4H3
InChIKeyCPZRCKWWKTYRND-UHFFFAOYSA-N
XLogP5.72
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.07
LogP ≤ 55.72
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 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine with MolForge

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Related Compounds

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-dimethyl-2,8-dipentoxy-5,5-bis(4-pentylphenyl)benzo[b][1]benzosilole
CID 59167384
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
3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline
CID 59167408
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
4-pentoxypyridine
CID 23560340
1,4-dimethyl-2-pentoxybenzene
CID 59184214
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 20764472
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine?
The IUPAC name of 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine (CID 59167493) is 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine.
What is the SMILES notation for 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine?
The canonical SMILES for 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine is CCCCCOc1cc2c(cc1C)[Si](c1ccncc1)(c1ccncc1)[Si](c1ccncc1)(c1ccncc1)c1cc(C)c(OCCCCC)cc1-2.
What is the InChIKey of 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine?
The InChIKey is CPZRCKWWKTYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O2Si2/c1-5-7-9-27-49-41-31-39-40-32-42(50-28-10-8-6-2)34(4)30-44(40)52(37-15-23-47-24-16-37,38-17-25-48-26-18-38)51(43(39)29-33(41)3,35-11-19-45-20-12-35)36-13-21-46-22-14-36/h11-26,29-32H,5-10,27-28H2,1-4H3.
What are the key properties of 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine?
4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine has a molecular weight of 721.07 g/mol, XLogP of 5.72, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-dimethyl-2,9-dipentoxy-5,5,6-tripyridin-4-ylbenzo[c][1,2]benzodisilin-6-yl)pyridine is sourced from PubChem (CID 59167493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).