10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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

C36H20N6O2+2 — CID 89280050

IUPAC10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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
SMILESC[n+]1ccc2c(c1)nc1c3ccc4c5ccc6c(=O)n7c8cc[n+](C)cc8nc7c7ccc(c8ccc(c(=O)n21)c3c84)c5c67
InChIInChI=1S/C36H20N6O2/c1-39-13-11-27-25(15-39)37-33-21-7-3-17-20-6-10-24-32-22(34-38-26-16-40(2)14-12-28(26)42(34)36(24)44)8-4-18(30(20)32)19-5-9-23(31(21)29(17)19)35(43)41(27)33/h3-16H,1-2H3/q+2
InChIKeyUQPVPKMXASOUFK-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.89
Rot. Bonds

About 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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

10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 89280050) has the molecular formula C36H20N6O2+2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 Name10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 CID89280050
Molecular FormulaC36H20N6O2+2
Molecular Weight568.60 g/mol
Exact Mass568.16
IUPAC Name10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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
SMILESC[n+]1ccc2c(c1)nc1c3ccc4c5ccc6c(=O)n7c8cc[n+](C)cc8nc7c7ccc(c8ccc(c(=O)n21)c3c84)c5c67
InChIInChI=1S/C36H20N6O2/c1-39-13-11-27-25(15-39)37-33-21-7-3-17-20-6-10-24-32-22(34-38-26-16-40(2)14-12-28(26)42(34)36(24)44)8-4-18(30(20)32)19-5-9-23(31(21)29(17)19)35(43)41(27)33/h3-16H,1-2H3/q+2
InChIKeyUQPVPKMXASOUFK-UHFFFAOYSA-N
XLogP4.89
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.89
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 89280050) is 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 C[n+]1ccc2c(c1)nc1c3ccc4c5ccc6c(=O)n7c8cc[n+](C)cc8nc7c7ccc(c8ccc(c(=O)n21)c3c84)c5c67.
What is the InChIKey of 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 UQPVPKMXASOUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6O2/c1-39-13-11-27-25(15-39)37-33-21-7-3-17-20-6-10-24-32-22(34-38-26-16-40(2)14-12-28(26)42(34)36(24)44)8-4-18(30(20)32)19-5-9-23(31(21)29(17)19)35(43)41(27)33/h3-16H,1-2H3/q+2.
What are the key properties of 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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?
10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 568.60 g/mol, XLogP of 4.89, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,28-dimethyl-7,14,25,32-tetraza-10,28-diazoniaundecacyclo[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 89280050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).