6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C34H42N2O4 — CID 59469700

IUPAC6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCC1CCC(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2CCCCC2)C4=O)CC1
InChIInChI=1S/C34H42N2O4/c1-2-3-4-5-6-8-11-22-14-16-24(17-15-22)36-33(39)27-20-18-25-29-26(19-21-28(30(27)29)34(36)40)32(38)35(31(25)37)23-12-9-7-10-13-23/h18-24H,2-17H2,1H3
InChIKeyQYYLASNAJPWWMB-UHFFFAOYSA-N
MW542.72 g/mol
LogP7.67
Rot. Bonds9

About 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 59469700) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID59469700
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Name6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCC1CCC(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2CCCCC2)C4=O)CC1
InChIInChI=1S/C34H42N2O4/c1-2-3-4-5-6-8-11-22-14-16-24(17-15-22)36-33(39)27-20-18-25-29-26(19-21-28(30(27)29)34(36)40)32(38)35(31(25)37)23-12-9-7-10-13-23/h18-24H,2-17H2,1H3
InChIKeyQYYLASNAJPWWMB-UHFFFAOYSA-N
XLogP7.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

7-cyclohexyl-18-dodecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102262168
6-cyclopentyl-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59469708
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CID 3112633
tetradecylcycloundecane
CID 169026040
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CID 521991
tetradecylcyclododecane
CID 169026037
octylcyclotetradecane
CID 175261841
6-decylcyclododecan-1-one
CID 21490531
azane;heptylcyclohexane
CID 121434222
octadecane;pentadecylcyclopropane
CID 173301851
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CID 22947938
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 59469700) is 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCCCCCC1CCC(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(C2CCCCC2)C4=O)CC1.
What is the InChIKey of 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is QYYLASNAJPWWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-2-3-4-5-6-8-11-22-14-16-24(17-15-22)36-33(39)27-20-18-25-29-26(19-21-28(30(27)29)34(36)40)32(38)35(31(25)37)23-12-9-7-10-13-23/h18-24H,2-17H2,1H3.
What are the key properties of 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 542.72 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-13-(4-octylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 59469700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).