6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile

C38H44N2O2 — CID 142316272

IUPAC6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
SMILESCCCCCCCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(OCCCCCCC)cc1CC3
InChIInChI=1S/C38H44N2O2/c1-3-5-7-9-11-21-41-29-15-19-31-27(23-29)13-17-33-35(25-39)36(26-40)34-18-14-28-24-30(42-22-12-10-8-6-4-2)16-20-32(28)38(34)37(31)33/h15-16,19-20,23-24H,3-14,17-18,21-22H2,1-2H3
InChIKeyOTEDSFRNHWIEHJ-UHFFFAOYSA-N
MW560.78 g/mol
LogP9.66
Rot. Bonds14

About 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile

6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile (PubChem CID 142316272) has the molecular formula C38H44N2O2 and a molecular weight of 560.78 g/mol. Its IUPAC name is 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile.

Molecular Properties

Compound Name6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
PubChem CID142316272
Molecular FormulaC38H44N2O2
Molecular Weight560.78 g/mol
Exact Mass560.34
IUPAC Name6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
SMILESCCCCCCCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(OCCCCCCC)cc1CC3
InChIInChI=1S/C38H44N2O2/c1-3-5-7-9-11-21-41-29-15-19-31-27(23-29)13-17-33-35(25-39)36(26-40)34-18-14-28-24-30(42-22-12-10-8-6-4-2)16-20-32(28)38(34)37(31)33/h15-16,19-20,23-24H,3-14,17-18,21-22H2,1-2H3
InChIKeyOTEDSFRNHWIEHJ-UHFFFAOYSA-N
XLogP9.66
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile with MolForge

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Related Compounds

6-heptoxy-19-hydroxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 142316254
6,19-diethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 134400793
6,19-bis(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 134400794
6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile
CID 134400774
6-[(12,13-dicyano-19-hydroxy-6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaenyl)oxy]hexanoic acid
CID 134400540
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
CID 21267234
1-fluoro-2-nonoxy-7-propoxy-9,10-dihydrophenanthrene
CID 21267085
1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene
CID 140993233
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
8-decoxy-3-heptoxy-5,6-dihydrobenzo[f]quinoline
CID 57286195

Frequently Asked Questions

What is the IUPAC name of 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The IUPAC name of 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile (CID 142316272) is 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile.
What is the SMILES notation for 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The canonical SMILES for 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile is CCCCCCCOc1ccc2c(c1)CCc1c(C#N)c(C#N)c3c(c1-2)-c1ccc(OCCCCCCC)cc1CC3.
What is the InChIKey of 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The InChIKey is OTEDSFRNHWIEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O2/c1-3-5-7-9-11-21-41-29-15-19-31-27(23-29)13-17-33-35(25-39)36(26-40)34-18-14-28-24-30(42-22-12-10-8-6-4-2)16-20-32(28)38(34)37(31)33/h15-16,19-20,23-24H,3-14,17-18,21-22H2,1-2H3.
What are the key properties of 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile has a molecular weight of 560.78 g/mol, XLogP of 9.66, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile is sourced from PubChem (CID 142316272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).