13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone

C46H54N4O6Se2 — CID 10373572

IUPAC13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone
SMILESCCCCCCCCCCCCOc1cc2c(=O)c3n[se]nc3c(=O)c2c2c1ccc1c(OCCCCCCCCCCCC)cc3c(=O)c4n[se]nc4c(=O)c3c12
InChIInChI=1S/C46H54N4O6Se2/c1-3-5-7-9-11-13-15-17-19-21-25-55-33-27-31-37(45(53)41-39(43(31)51)47-57-49-41)35-29(33)23-24-30-34(56-26-22-20-18-16-14-12-10-8-6-4-2)28-32-38(36(30)35)46(54)42-40(44(32)52)48-58-50-42/h23-24,27-28H,3-22,25-26H2,1-2H3
InChIKeyWWKITLMGIWMZAX-UHFFFAOYSA-N
MW916.88 g/mol
LogP9.22
Rot. Bonds24

About 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone

13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone (PubChem CID 10373572) has the molecular formula C46H54N4O6Se2 and a molecular weight of 916.88 g/mol. Its IUPAC name is 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone.

Molecular Properties

Compound Name13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone
PubChem CID10373572
Molecular FormulaC46H54N4O6Se2
Molecular Weight916.88 g/mol
Exact Mass918.24
IUPAC Name13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone
SMILESCCCCCCCCCCCCOc1cc2c(=O)c3n[se]nc3c(=O)c2c2c1ccc1c(OCCCCCCCCCCCC)cc3c(=O)c4n[se]nc4c(=O)c3c12
InChIInChI=1S/C46H54N4O6Se2/c1-3-5-7-9-11-13-15-17-19-21-25-55-33-27-31-37(45(53)41-39(43(31)51)47-57-49-41)35-29(33)23-24-30-34(56-26-22-20-18-16-14-12-10-8-6-4-2)28-32-38(36(30)35)46(54)42-40(44(32)52)48-58-50-42/h23-24,27-28H,3-22,25-26H2,1-2H3
InChIKeyWWKITLMGIWMZAX-UHFFFAOYSA-N
XLogP9.22
TPSA138.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.88
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone?
The IUPAC name of 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone (CID 10373572) is 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone.
What is the SMILES notation for 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone?
The canonical SMILES for 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone is CCCCCCCCCCCCOc1cc2c(=O)c3n[se]nc3c(=O)c2c2c1ccc1c(OCCCCCCCCCCCC)cc3c(=O)c4n[se]nc4c(=O)c3c12.
What is the InChIKey of 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone?
The InChIKey is WWKITLMGIWMZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O6Se2/c1-3-5-7-9-11-13-15-17-19-21-25-55-33-27-31-37(45(53)41-39(43(31)51)47-57-49-41)35-29(33)23-24-30-34(56-26-22-20-18-16-14-12-10-8-6-4-2)28-32-38(36(30)35)46(54)42-40(44(32)52)48-58-50-42/h23-24,27-28H,3-22,25-26H2,1-2H3.
What are the key properties of 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone?
13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone has a molecular weight of 916.88 g/mol, XLogP of 9.22, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,18-didodecoxy-7,24-diselena-6,8,23,25-tetrazaheptacyclo[15.11.0.02,14.03,11.05,9.020,28.022,26]octacosa-1(28),2,5,8,11,13,15,17,19,22,25-undecaene-4,10,21,27-tetrone is sourced from PubChem (CID 10373572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).