10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

C40H24N4O2 — CID 10817256

IUPAC10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESCc1cc2nc3c4ccc5c6ccc7c(=O)n8c9cc(C)c(C)cc9nc8c8ccc(c9ccc(c(=O)n3c2cc1C)c4c95)c6c78
InChIInChI=1S/C40H24N4O2/c1-17-13-29-31(15-19(17)3)43-37(41-29)25-9-5-21-24-8-12-28-36-26(38-42-30-14-18(2)20(4)16-32(30)44(38)40(28)46)10-6-22(34(24)36)23-7-11-27(39(43)45)35(25)33(21)23/h5-16H,1-4H3
InChIKeyQTNNUAFLPSKQCD-UHFFFAOYSA-N
MW592.66 g/mol
LogP8.48
Rot. Bonds

About 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione

10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (PubChem CID 10817256) has the molecular formula C40H24N4O2 and a molecular weight of 592.66 g/mol. Its IUPAC name is 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.

Molecular Properties

Compound Name10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
PubChem CID10817256
Molecular FormulaC40H24N4O2
Molecular Weight592.66 g/mol
Exact Mass592.19
IUPAC Name10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
SMILESCc1cc2nc3c4ccc5c6ccc7c(=O)n8c9cc(C)c(C)cc9nc8c8ccc(c9ccc(c(=O)n3c2cc1C)c4c95)c6c78
InChIInChI=1S/C40H24N4O2/c1-17-13-29-31(15-19(17)3)43-37(41-29)25-9-5-21-24-8-12-28-36-26(38-42-30-14-18(2)20(4)16-32(30)44(38)40(28)46)10-6-22(34(24)36)23-7-11-27(39(43)45)35(25)33(21)23/h5-16H,1-4H3
InChIKeyQTNNUAFLPSKQCD-UHFFFAOYSA-N
XLogP8.48
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The IUPAC name of 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione (CID 10817256) is 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione.
What is the SMILES notation for 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The canonical SMILES for 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is Cc1cc2nc3c4ccc5c6ccc7c(=O)n8c9cc(C)c(C)cc9nc8c8ccc(c9ccc(c(=O)n3c2cc1C)c4c95)c6c78.
What is the InChIKey of 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
The InChIKey is QTNNUAFLPSKQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O2/c1-17-13-29-31(15-19(17)3)43-37(41-29)25-9-5-21-24-8-12-28-36-26(38-42-30-14-18(2)20(4)16-32(30)44(38)40(28)46)10-6-22(34(24)36)23-7-11-27(39(43)45)35(25)33(21)23/h5-16H,1-4H3.
What are the key properties of 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione?
10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione has a molecular weight of 592.66 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,28,29-tetramethyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione is sourced from PubChem (CID 10817256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).