5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol

C34H27IN4O — CID 101016932

IUPAC5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol
SMILESOc1c2cc(I)cc1CN1C=C/C(=N\Cc3ccc(cc3)C/N=C3\C=CN(C2)c2ccccc23)c2ccccc21
InChIInChI=1S/C34H27IN4O/c35-27-17-25-21-38-15-13-30(28-5-1-3-7-32(28)38)36-19-23-9-11-24(12-10-23)20-37-31-14-16-39(22-26(18-27)34(25)40)33-8-4-2-6-29(31)33/h1-18,40H,19-22H2/b36-30+,37-31+
InChIKeyPGYXZIOIFHFWNL-WDEJLCCGSA-N
MW634.52 g/mol
LogP7.36
Rot. Bonds

About 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol

5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol (PubChem CID 101016932) has the molecular formula C34H27IN4O and a molecular weight of 634.52 g/mol. Its IUPAC name is 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol.

Molecular Properties

Compound Name5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol
PubChem CID101016932
Molecular FormulaC34H27IN4O
Molecular Weight634.52 g/mol
Exact Mass634.12
IUPAC Name5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol
SMILESOc1c2cc(I)cc1CN1C=C/C(=N\Cc3ccc(cc3)C/N=C3\C=CN(C2)c2ccccc23)c2ccccc21
InChIInChI=1S/C34H27IN4O/c35-27-17-25-21-38-15-13-30(28-5-1-3-7-32(28)38)36-19-23-9-11-24(12-10-23)20-37-31-14-16-39(22-26(18-27)34(25)40)33-8-4-2-6-29(31)33/h1-18,40H,19-22H2/b36-30+,37-31+
InChIKeyPGYXZIOIFHFWNL-WDEJLCCGSA-N
XLogP7.36
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.52
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol?
The IUPAC name of 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol (CID 101016932) is 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol.
What is the SMILES notation for 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol?
The canonical SMILES for 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol is Oc1c2cc(I)cc1CN1C=C/C(=N\Cc3ccc(cc3)C/N=C3\C=CN(C2)c2ccccc23)c2ccccc21.
What is the InChIKey of 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol?
The InChIKey is PGYXZIOIFHFWNL-WDEJLCCGSA-N. The full InChI is InChI=1S/C34H27IN4O/c35-27-17-25-21-38-15-13-30(28-5-1-3-7-32(28)38)36-19-23-9-11-24(12-10-23)20-37-31-14-16-39(22-26(18-27)34(25)40)33-8-4-2-6-29(31)33/h1-18,40H,19-22H2/b36-30+,37-31+.
What are the key properties of 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol?
5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol has a molecular weight of 634.52 g/mol, XLogP of 7.36, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,9,17,24-tetrazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-3,5,7(38),10,12,14,16,19,21,24,26,28,30,32,34,36-hexadecaen-38-ol is sourced from PubChem (CID 101016932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).