21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene

C27H19IN4O — CID 155568879

IUPAC21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene
SMILESCC1(C)Oc2c(c3nc4c5cccnc5c5ncccc5c4nc3c3ccccc23)CC1I
InChIInChI=1S/C27H19IN4O/c1-27(2)19(28)13-18-25-22(14-7-3-4-8-15(14)26(18)33-27)31-23-16-9-5-11-29-20(16)21-17(24(23)32-25)10-6-12-30-21/h3-12,19H,13H2,1-2H3
InChIKeyPZUIXEFKKGARKU-UHFFFAOYSA-N
MW542.38 g/mol
LogP6.55
Rot. Bonds

About 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene

21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene (PubChem CID 155568879) has the molecular formula C27H19IN4O and a molecular weight of 542.38 g/mol. Its IUPAC name is 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene.

Molecular Properties

Compound Name21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene
PubChem CID155568879
Molecular FormulaC27H19IN4O
Molecular Weight542.38 g/mol
Exact Mass542.06
IUPAC Name21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene
SMILESCC1(C)Oc2c(c3nc4c5cccnc5c5ncccc5c4nc3c3ccccc23)CC1I
InChIInChI=1S/C27H19IN4O/c1-27(2)19(28)13-18-25-22(14-7-3-4-8-15(14)26(18)33-27)31-23-16-9-5-11-29-20(16)21-17(24(23)32-25)10-6-12-30-21/h3-12,19H,13H2,1-2H3
InChIKeyPZUIXEFKKGARKU-UHFFFAOYSA-N
XLogP6.55
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.38
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene?
The IUPAC name of 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene (CID 155568879) is 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene.
What is the SMILES notation for 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene?
The canonical SMILES for 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene is CC1(C)Oc2c(c3nc4c5cccnc5c5ncccc5c4nc3c3ccccc23)CC1I.
What is the InChIKey of 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene?
The InChIKey is PZUIXEFKKGARKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19IN4O/c1-27(2)19(28)13-18-25-22(14-7-3-4-8-15(14)26(18)33-27)31-23-16-9-5-11-29-20(16)21-17(24(23)32-25)10-6-12-30-21/h3-12,19H,13H2,1-2H3.
What are the key properties of 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene?
21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene has a molecular weight of 542.38 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene is sourced from PubChem (CID 155568879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).