6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene

C52H50N10 — CID 10700612

IUPAC6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene
SMILESc1cc2nc3c4ccc5cc6cc(ccc6nc53)CNCCNCCNCc3ccc5nc6c(ccc7cc8cc(ccc8nc76)CNCCNCCNCc1cc2c4)cc5c3
InChIInChI=1S/C52H50N10/c1-9-45-41-21-33(1)29-55-17-13-53-14-18-56-30-35-3-11-47-43(23-35)27-39-7-8-40-28-44-24-36(4-12-48(44)62-52(40)51(39)61-47)32-58-20-16-54-15-19-57-31-34-2-10-46-42(22-34)26-38-6-5-37(25-41)49(59-45)50(38)60-46/h1-12,21-28,53-58H,13-20,29-32H2
InChIKeyVAUSMGHXWKWHEM-UHFFFAOYSA-N
MW815.04 g/mol
LogP7.74
Rot. Bonds

About 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene

6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene (PubChem CID 10700612) has the molecular formula C52H50N10 and a molecular weight of 815.04 g/mol. Its IUPAC name is 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene.

Molecular Properties

Compound Name6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene
PubChem CID10700612
Molecular FormulaC52H50N10
Molecular Weight815.04 g/mol
Exact Mass814.42
IUPAC Name6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene
SMILESc1cc2nc3c4ccc5cc6cc(ccc6nc53)CNCCNCCNCc3ccc5nc6c(ccc7cc8cc(ccc8nc76)CNCCNCCNCc1cc2c4)cc5c3
InChIInChI=1S/C52H50N10/c1-9-45-41-21-33(1)29-55-17-13-53-14-18-56-30-35-3-11-47-43(23-35)27-39-7-8-40-28-44-24-36(4-12-48(44)62-52(40)51(39)61-47)32-58-20-16-54-15-19-57-31-34-2-10-46-42(22-34)26-38-6-5-37(25-41)49(59-45)50(38)60-46/h1-12,21-28,53-58H,13-20,29-32H2
InChIKeyVAUSMGHXWKWHEM-UHFFFAOYSA-N
XLogP7.74
TPSA123.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene?
The IUPAC name of 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene (CID 10700612) is 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene.
What is the SMILES notation for 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene?
The canonical SMILES for 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene is c1cc2nc3c4ccc5cc6cc(ccc6nc53)CNCCNCCNCc3ccc5nc6c(ccc7cc8cc(ccc8nc76)CNCCNCCNCc1cc2c4)cc5c3.
What is the InChIKey of 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene?
The InChIKey is VAUSMGHXWKWHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N10/c1-9-45-41-21-33(1)29-55-17-13-53-14-18-56-30-35-3-11-47-43(23-35)27-39-7-8-40-28-44-24-36(4-12-48(44)62-52(40)51(39)61-47)32-58-20-16-54-15-19-57-31-34-2-10-46-42(22-34)26-38-6-5-37(25-41)49(59-45)50(38)60-46/h1-12,21-28,53-58H,13-20,29-32H2.
What are the key properties of 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene?
6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene has a molecular weight of 815.04 g/mol, XLogP of 7.74, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,12,31,34,37,51,54,58,61-decazaundecacyclo[40.8.4.417,26.14,50.114,18.125,29.139,43.045,53.048,52.020,60.023,59]dohexaconta-1(50),2,4(55),14(62),15,17,19,21,23,25,27,29(57),39(56),40,42,44,46,48,51,53,58,60-docosaene is sourced from PubChem (CID 10700612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).