5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C27H25I2N — CID 90285741

IUPAC5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2cccc3c2N2c4c1cc(I)cc4C(C)(C)c1cc(I)cc(c12)C3(C)C
InChIInChI=1S/C27H25I2N/c1-25(2)16-8-7-9-17-22(16)30-23-18(25)10-14(28)12-20(23)27(5,6)21-13-15(29)11-19(24(21)30)26(17,3)4/h7-13H,1-6H3
InChIKeyNPBHDCZECKKGDT-UHFFFAOYSA-N
MW617.31 g/mol
LogP8.28
Rot. Bonds

About 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 90285741) has the molecular formula C27H25I2N and a molecular weight of 617.31 g/mol. Its IUPAC name is 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID90285741
Molecular FormulaC27H25I2N
Molecular Weight617.31 g/mol
Exact Mass617.01
IUPAC Name5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2cccc3c2N2c4c1cc(I)cc4C(C)(C)c1cc(I)cc(c12)C3(C)C
InChIInChI=1S/C27H25I2N/c1-25(2)16-8-7-9-17-22(16)30-23-18(25)10-14(28)12-20(23)27(5,6)21-13-15(29)11-19(24(21)30)26(17,3)4/h7-13H,1-6H3
InChIKeyNPBHDCZECKKGDT-UHFFFAOYSA-N
XLogP8.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.31
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 90285741) is 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2cccc3c2N2c4c1cc(I)cc4C(C)(C)c1cc(I)cc(c12)C3(C)C.
What is the InChIKey of 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is NPBHDCZECKKGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25I2N/c1-25(2)16-8-7-9-17-22(16)30-23-18(25)10-14(28)12-20(23)27(5,6)21-13-15(29)11-19(24(21)30)26(17,3)4/h7-13H,1-6H3.
What are the key properties of 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 617.31 g/mol, XLogP of 8.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-diiodo-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 90285741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).