12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione

C42H46N2O2 — CID 102448119

IUPAC12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione
SMILESCCCCCCCCn1c2ccccc2c2cc3c(cc21)C(=O)c1cc2c4ccccc4n(CCCCCCCC)c2cc1C3=O
InChIInChI=1S/C42H46N2O2/c1-3-5-7-9-11-17-23-43-37-21-15-13-19-29(37)31-25-33-35(27-39(31)43)41(45)34-26-32-30-20-14-16-22-38(30)44(24-18-12-10-8-6-4-2)40(32)28-36(34)42(33)46/h13-16,19-22,25-28H,3-12,17-18,23-24H2,1-2H3
InChIKeyRNNXDVPBWLJFDT-UHFFFAOYSA-N
MW610.84 g/mol
LogP11.40
Rot. Bonds14

About 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione

12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione (PubChem CID 102448119) has the molecular formula C42H46N2O2 and a molecular weight of 610.84 g/mol. Its IUPAC name is 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione.

Molecular Properties

Compound Name12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione
PubChem CID102448119
Molecular FormulaC42H46N2O2
Molecular Weight610.84 g/mol
Exact Mass610.36
IUPAC Name12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione
SMILESCCCCCCCCn1c2ccccc2c2cc3c(cc21)C(=O)c1cc2c4ccccc4n(CCCCCCCC)c2cc1C3=O
InChIInChI=1S/C42H46N2O2/c1-3-5-7-9-11-17-23-43-37-21-15-13-19-29(37)31-25-33-35(27-39(31)43)41(45)34-26-32-30-20-14-16-22-38(30)44(24-18-12-10-8-6-4-2)40(32)28-36(34)42(33)46/h13-16,19-22,25-28H,3-12,17-18,23-24H2,1-2H3
InChIKeyRNNXDVPBWLJFDT-UHFFFAOYSA-N
XLogP11.40
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione?
The IUPAC name of 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione (CID 102448119) is 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione.
What is the SMILES notation for 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione?
The canonical SMILES for 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione is CCCCCCCCn1c2ccccc2c2cc3c(cc21)C(=O)c1cc2c4ccccc4n(CCCCCCCC)c2cc1C3=O.
What is the InChIKey of 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione?
The InChIKey is RNNXDVPBWLJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O2/c1-3-5-7-9-11-17-23-43-37-21-15-13-19-29(37)31-25-33-35(27-39(31)43)41(45)34-26-32-30-20-14-16-22-38(30)44(24-18-12-10-8-6-4-2)40(32)28-36(34)42(33)46/h13-16,19-22,25-28H,3-12,17-18,23-24H2,1-2H3.
What are the key properties of 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione?
12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione has a molecular weight of 610.84 g/mol, XLogP of 11.40, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,26-dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione is sourced from PubChem (CID 102448119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).