13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone

C29H10I2N2O4 — CID 163741189

IUPAC13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone
SMILESCn1c(=O)c2cc3cc(I)c4cc5c(=O)[nH]c(=O)c6cc7cc(I)c8cc(c1=O)c2c1c3c4c(c65)c7c81
InChIInChI=1S/C29H10I2N2O4/c1-33-28(36)14-3-9-5-16(30)10-6-13-20-12(26(34)32-27(13)35)2-8-4-17(31)11-7-15(29(33)37)21(14)25-19(9)22(10)24(20)18(8)23(11)25/h2-7H,1H3,(H,32,34,35)
InChIKeyLHWISBNJIHITMP-UHFFFAOYSA-N
MW704.22 g/mol
LogP5.42
Rot. Bonds

About 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone

13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone (PubChem CID 163741189) has the molecular formula C29H10I2N2O4 and a molecular weight of 704.22 g/mol. Its IUPAC name is 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone.

Molecular Properties

Compound Name13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone
PubChem CID163741189
Molecular FormulaC29H10I2N2O4
Molecular Weight704.22 g/mol
Exact Mass703.87
IUPAC Name13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone
SMILESCn1c(=O)c2cc3cc(I)c4cc5c(=O)[nH]c(=O)c6cc7cc(I)c8cc(c1=O)c2c1c3c4c(c65)c7c81
InChIInChI=1S/C29H10I2N2O4/c1-33-28(36)14-3-9-5-16(30)10-6-13-20-12(26(34)32-27(13)35)2-8-4-17(31)11-7-15(29(33)37)21(14)25-19(9)22(10)24(20)18(8)23(11)25/h2-7H,1H3,(H,32,34,35)
InChIKeyLHWISBNJIHITMP-UHFFFAOYSA-N
XLogP5.42
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.22
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone?
The IUPAC name of 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone (CID 163741189) is 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone.
What is the SMILES notation for 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone?
The canonical SMILES for 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone is Cn1c(=O)c2cc3cc(I)c4cc5c(=O)[nH]c(=O)c6cc7cc(I)c8cc(c1=O)c2c1c3c4c(c65)c7c81.
What is the InChIKey of 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone?
The InChIKey is LHWISBNJIHITMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H10I2N2O4/c1-33-28(36)14-3-9-5-16(30)10-6-13-20-12(26(34)32-27(13)35)2-8-4-17(31)11-7-15(29(33)37)21(14)25-19(9)22(10)24(20)18(8)23(11)25/h2-7H,1H3,(H,32,34,35).
What are the key properties of 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone?
13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone has a molecular weight of 704.22 g/mol, XLogP of 5.42, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,24-diiodo-8-methyl-8,19-diazanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1,3(12),4(27),5,10,13,15,17(29),21,23(28),24,26(30)-dodecaene-7,9,18,20-tetrone is sourced from PubChem (CID 163741189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).