13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione

C64H82N4O2 — CID 15005524

IUPAC13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione
SMILESCCCCCCCCn1c2cc3c(=O)c4c5c6ccccc6n(CCCCCCCC)c5ccc4n(CCCCCCCC)c3cc2c(=O)c2c3c4ccccc4n(CCCCCCCC)c3ccc21
InChIInChI=1S/C64H82N4O2/c1-5-9-13-17-21-29-41-65-51-35-27-25-33-47(51)59-53(65)37-39-55-61(59)63(69)49-45-58-50(46-57(49)67(55)43-31-23-19-15-11-7-3)64(70)62-56(68(58)44-32-24-20-16-12-8-4)40-38-54-60(62)48-34-26-28-36-52(48)66(54)42-30-22-18-14-10-6-2/h25-28,33-40,45-46H,5-24,29-32,41-44H2,1-4H3
InChIKeyRPPDHTXNVZLSPP-UHFFFAOYSA-N
MW939.39 g/mol
LogP18.28
Rot. Bonds28

About 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione

13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione (PubChem CID 15005524) has the molecular formula C64H82N4O2 and a molecular weight of 939.39 g/mol. Its IUPAC name is 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione.

Molecular Properties

Compound Name13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione
PubChem CID15005524
Molecular FormulaC64H82N4O2
Molecular Weight939.39 g/mol
Exact Mass938.64
IUPAC Name13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione
SMILESCCCCCCCCn1c2cc3c(=O)c4c5c6ccccc6n(CCCCCCCC)c5ccc4n(CCCCCCCC)c3cc2c(=O)c2c3c4ccccc4n(CCCCCCCC)c3ccc21
InChIInChI=1S/C64H82N4O2/c1-5-9-13-17-21-29-41-65-51-35-27-25-33-47(51)59-53(65)37-39-55-61(59)63(69)49-45-58-50(46-57(49)67(55)43-31-23-19-15-11-7-3)64(70)62-56(68(58)44-32-24-20-16-12-8-4)40-38-54-60(62)48-34-26-28-36-52(48)66(54)42-30-22-18-14-10-6-2/h25-28,33-40,45-46H,5-24,29-32,41-44H2,1-4H3
InChIKeyRPPDHTXNVZLSPP-UHFFFAOYSA-N
XLogP18.28
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.39
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione?
The IUPAC name of 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione (CID 15005524) is 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione.
What is the SMILES notation for 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione?
The canonical SMILES for 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione is CCCCCCCCn1c2cc3c(=O)c4c5c6ccccc6n(CCCCCCCC)c5ccc4n(CCCCCCCC)c3cc2c(=O)c2c3c4ccccc4n(CCCCCCCC)c3ccc21.
What is the InChIKey of 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione?
The InChIKey is RPPDHTXNVZLSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N4O2/c1-5-9-13-17-21-29-41-65-51-35-27-25-33-47(51)59-53(65)37-39-55-61(59)63(69)49-45-58-50(46-57(49)67(55)43-31-23-19-15-11-7-3)64(70)62-56(68(58)44-32-24-20-16-12-8-4)40-38-54-60(62)48-34-26-28-36-52(48)66(54)42-30-22-18-14-10-6-2/h25-28,33-40,45-46H,5-24,29-32,41-44H2,1-4H3.
What are the key properties of 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione?
13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione has a molecular weight of 939.39 g/mol, XLogP of 18.28, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,18,31,36-tetraoctyl-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(21),2,5(17),6(14),7,9,11,15,19,23(35),24(32),25,27,29,33-pentadecaene-4,22-dione is sourced from PubChem (CID 15005524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).