16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene

C20H16I2 — CID 11398112

IUPAC16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene
SMILESIC12CC34CC1(I)CC3(C2)c1ccccc1-c1ccccc14
InChIInChI=1S/C20H16I2/c21-19-9-17-10-20(19,22)12-18(17,11-19)16-8-4-2-6-14(16)13-5-1-3-7-15(13)17/h1-8H,9-12H2
InChIKeyKZLOGKDRTVDEQQ-UHFFFAOYSA-N
MW510.16 g/mol
LogP5.79
Rot. Bonds

About 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene

16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene (PubChem CID 11398112) has the molecular formula C20H16I2 and a molecular weight of 510.16 g/mol. Its IUPAC name is 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene.

Molecular Properties

Compound Name16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene
PubChem CID11398112
Molecular FormulaC20H16I2
Molecular Weight510.16 g/mol
Exact Mass509.93
IUPAC Name16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene
SMILESIC12CC34CC1(I)CC3(C2)c1ccccc1-c1ccccc14
InChIInChI=1S/C20H16I2/c21-19-9-17-10-20(19,22)12-18(17,11-19)16-8-4-2-6-14(16)13-5-1-3-7-15(13)17/h1-8H,9-12H2
InChIKeyKZLOGKDRTVDEQQ-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.16
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene?
The IUPAC name of 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene (CID 11398112) is 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene.
What is the SMILES notation for 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene?
The canonical SMILES for 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene is IC12CC34CC1(I)CC3(C2)c1ccccc1-c1ccccc14.
What is the InChIKey of 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene?
The InChIKey is KZLOGKDRTVDEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16I2/c21-19-9-17-10-20(19,22)12-18(17,11-19)16-8-4-2-6-14(16)13-5-1-3-7-15(13)17/h1-8H,9-12H2.
What are the key properties of 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene?
16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene has a molecular weight of 510.16 g/mol, XLogP of 5.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-diiodohexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene is sourced from PubChem (CID 11398112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).