(1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione

C18H12I2N2O2 — CID 15625433

IUPAC(1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione
SMILESO=C1[C@@H]2Cc3cccc(I)c3N2C(=O)[C@@H]2Cc3cccc(I)c3N12
InChIInChI=1S/C18H12I2N2O2/c19-11-5-1-3-9-7-13-17(23)22-14(18(24)21(13)15(9)11)8-10-4-2-6-12(20)16(10)22/h1-6,13-14H,7-8H2/t13-,14-/m0/s1
InChIKeyNPTAJZONSGQTDP-KBPBESRZSA-N
MW542.11 g/mol
LogP3.12
Rot. Bonds

About (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione

(1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione (PubChem CID 15625433) has the molecular formula C18H12I2N2O2 and a molecular weight of 542.11 g/mol. Its IUPAC name is (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione.

Molecular Properties

Compound Name(1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione
PubChem CID15625433
Molecular FormulaC18H12I2N2O2
Molecular Weight542.11 g/mol
Exact Mass541.90
IUPAC Name(1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione
SMILESO=C1[C@@H]2Cc3cccc(I)c3N2C(=O)[C@@H]2Cc3cccc(I)c3N12
InChIInChI=1S/C18H12I2N2O2/c19-11-5-1-3-9-7-13-17(23)22-14(18(24)21(13)15(9)11)8-10-4-2-6-12(20)16(10)22/h1-6,13-14H,7-8H2/t13-,14-/m0/s1
InChIKeyNPTAJZONSGQTDP-KBPBESRZSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione?
The IUPAC name of (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione (CID 15625433) is (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione.
What is the SMILES notation for (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione?
The canonical SMILES for (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione is O=C1[C@@H]2Cc3cccc(I)c3N2C(=O)[C@@H]2Cc3cccc(I)c3N12.
What is the InChIKey of (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione?
The InChIKey is NPTAJZONSGQTDP-KBPBESRZSA-N. The full InChI is InChI=1S/C18H12I2N2O2/c19-11-5-1-3-9-7-13-17(23)22-14(18(24)21(13)15(9)11)8-10-4-2-6-12(20)16(10)22/h1-6,13-14H,7-8H2/t13-,14-/m0/s1.
What are the key properties of (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione?
(1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione has a molecular weight of 542.11 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-5,15-diiodo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione is sourced from PubChem (CID 15625433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).