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

C42H44N2O4 — CID 102262168

IUPAC7-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
SMILESCCCCCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C42H44N2O4/c1-2-3-4-5-6-7-8-9-10-14-25-43-39(45)31-21-17-27-29-19-23-33-38-34(42(48)44(41(33)47)26-15-12-11-13-16-26)24-20-30(36(29)38)28-18-22-32(40(43)46)37(31)35(27)28/h17-24,26H,2-16,25H2,1H3
InChIKeyUCHJOJADLDESHL-UHFFFAOYSA-N
MW640.82 g/mol
LogP10.18
Rot. Bonds12

About 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

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 (PubChem CID 102262168) has the molecular formula C42H44N2O4 and a molecular weight of 640.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID102262168
Molecular FormulaC42H44N2O4
Molecular Weight640.82 g/mol
Exact Mass640.33
IUPAC Name7-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
SMILESCCCCCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C1CCCCC1)C5=O
InChIInChI=1S/C42H44N2O4/c1-2-3-4-5-6-7-8-9-10-14-25-43-39(45)31-21-17-27-29-19-23-33-38-34(42(48)44(41(33)47)26-15-12-11-13-16-26)24-20-30(36(29)38)28-18-22-32(40(43)46)37(31)35(27)28/h17-24,26H,2-16,25H2,1H3
InChIKeyUCHJOJADLDESHL-UHFFFAOYSA-N
XLogP10.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 510.18
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C1CCCCC1)C5=O.
What is the InChIKey of 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?
The InChIKey is UCHJOJADLDESHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O4/c1-2-3-4-5-6-7-8-9-10-14-25-43-39(45)31-21-17-27-29-19-23-33-38-34(42(48)44(41(33)47)26-15-12-11-13-16-26)24-20-30(36(29)38)28-18-22-32(40(43)46)37(31)35(27)28/h17-24,26H,2-16,25H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 640.82 g/mol, XLogP of 10.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102262168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).