28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene

C27H17IN2S — CID 174282830

About 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene

28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene (PubChem CID 174282830) has the molecular formula C27H17IN2S and a molecular weight of 528.42 g/mol. Its IUPAC name is 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene.

Molecular Properties

• Compound Name: 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene
• PubChem CID: 174282830
• Molecular Formula: C27H17IN2S
• Molecular Weight: 528.42 g/mol
• Exact Mass: 528.02
• IUPAC Name: 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1ccc3c4c5c(cccc5n3I)c3cscc3n2c14
• InChI: InChI=1S/C27H17IN2S/c1-27(2)18-8-4-3-6-15(18)26-24(27)16-10-11-20-23-22-14(7-5-9-19(22)30(20)28)17-12-31-13-21(17)29(26)25(16)23/h3-13H,1-2H3
• InChIKey: AIUJJCUSVGUUAC-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 9.34 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene?

The IUPAC name of 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene (CID 174282830) is 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene.

What is the SMILES notation for 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene?

The canonical SMILES for 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene is CC1(C)c2ccccc2-c2c1c1ccc3c4c5c(cccc5n3I)c3cscc3n2c14.

What is the InChIKey of 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene?

The InChIKey is AIUJJCUSVGUUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17IN2S/c1-27(2)18-8-4-3-6-15(18)26-24(27)16-10-11-20-23-22-14(7-5-9-19(22)30(20)28)17-12-31-13-21(17)29(26)25(16)23/h3-13H,1-2H3.

What are the key properties of 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene?

28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene has a molecular weight of 528.42 g/mol, XLogP of 8.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-iodo-9,9-dimethyl-24-thia-1,28-diazaoctacyclo[13.11.1.114,17.02,10.03,8.011,27.016,21.022,26]octacosa-2(10),3,5,7,11(27),12,14,16(21),17,19,22,25-dodecaene is sourced from PubChem (CID 174282830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).