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

C36H36N2O4 — CID 134400794

IUPAC6,19-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
SMILESN#Cc1c(C#N)c2c(c3c1CCc1cc(OCCCCCC=O)ccc1-3)-c1ccc(OCCCCCC=O)cc1CC2
InChIInChI=1S/C36H36N2O4/c37-23-33-31-13-9-25-21-27(41-19-7-3-1-5-17-39)11-15-29(25)35(31)36-30-16-12-28(42-20-8-4-2-6-18-40)22-26(30)10-14-32(36)34(33)24-38/h11-12,15-18,21-22H,1-10,13-14,19-20H2
InChIKeyUSNHBFADEGTAKK-UHFFFAOYSA-N
MW560.69 g/mol
LogP7.24
Rot. Bonds14

About 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

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 (PubChem CID 134400794) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,19-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
PubChem CID134400794
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Name6,19-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
SMILESN#Cc1c(C#N)c2c(c3c1CCc1cc(OCCCCCC=O)ccc1-3)-c1ccc(OCCCCCC=O)cc1CC2
InChIInChI=1S/C36H36N2O4/c37-23-33-31-13-9-25-21-27(41-19-7-3-1-5-17-39)11-15-29(25)35(31)36-30-16-12-28(42-20-8-4-2-6-18-40)22-26(30)10-14-32(36)34(33)24-38/h11-12,15-18,21-22H,1-10,13-14,19-20H2
InChIKeyUSNHBFADEGTAKK-UHFFFAOYSA-N
XLogP7.24
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
6,19-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
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-[(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
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
4-[2-[2-methyl-5-(6-oxohexoxy)phenyl]ethyl]-13-(6-oxohexoxy)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-5,6-dicarbonitrile
CID 142316255
6-hept-6-enoxy-3,4-dihydro-2H-naphthalen-1-one
CID 107007273
5-pent-4-enoxy-2,3-dihydroinden-1-one
CID 104986130
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
6,19-bis(N-phenylanilino)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 134400547
5-(4-oxobutoxy)benzene-1,3-dicarbonitrile
CID 176714940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(C#N)c2c(c3c1CCc1cc(OCCCCCC=O)ccc1-3)-c1ccc(OCCCCCC=O)cc1CC2.
What is the InChIKey of 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?
The InChIKey is USNHBFADEGTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O4/c37-23-33-31-13-9-25-21-27(41-19-7-3-1-5-17-39)11-15-29(25)35(31)36-30-16-12-28(42-20-8-4-2-6-18-40)22-26(30)10-14-32(36)34(33)24-38/h11-12,15-18,21-22H,1-10,13-14,19-20H2.
What are the key properties of 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?
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 has a molecular weight of 560.69 g/mol, XLogP of 7.24, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134400794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).