1,2,3-triiodotriphenylene

C18H9I3 — CID 174837521

IUPAC1,2,3-triiodotriphenylene
SMILESIc1cc2c3ccccc3c3ccccc3c2c(I)c1I
InChIInChI=1S/C18H9I3/c19-15-9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)16(14)18(21)17(15)20/h1-9H
InChIKeyOGFHTTWQDZYAHS-UHFFFAOYSA-N
MW605.98 g/mol
LogP6.96
Rot. Bonds

About 1,2,3-triiodotriphenylene

1,2,3-triiodotriphenylene (PubChem CID 174837521) has the molecular formula C18H9I3 and a molecular weight of 605.98 g/mol. Its IUPAC name is 1,2,3-triiodotriphenylene.

Molecular Properties

Compound Name1,2,3-triiodotriphenylene
PubChem CID174837521
Molecular FormulaC18H9I3
Molecular Weight605.98 g/mol
Exact Mass605.78
IUPAC Name1,2,3-triiodotriphenylene
SMILESIc1cc2c3ccccc3c3ccccc3c2c(I)c1I
InChIInChI=1S/C18H9I3/c19-15-9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)16(14)18(21)17(15)20/h1-9H
InChIKeyOGFHTTWQDZYAHS-UHFFFAOYSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.98
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,2-diiodotriphenylene
CID 88920263
nonadecacyclo[78.4.0.02,73.03,8.09,66.010,37.011,16.017,30.018,23.024,29.031,36.038,65.039,44.045,58.046,51.052,57.059,64.067,72.074,79]tetraoctaconta-1(84),2(73),3,5,7,9,11,13,15,17(30),18,20,22,24,26,28,31,33,35,37,39,41,43,45(58),46,48,50,52,54,56,59,61,63,65,67,69,71,74,76,78,80,82-dotetracontaene
CID 162412244
3,4-diiodonaphthalen-1-amine
CID 74892032
1-(2,3-diiodonaphthalen-1-yl)-2,3-diiodonaphthalene
CID 102479738
2-fluoropentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1(12),2,4,6,8,10,13,15,17-nonaene
CID 154709573
10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene
CID 164940197
nonadecacyclo[38.18.2.02,55.05,54.06,11.012,53.015,52.016,49.019,48.020,25.026,47.029,46.030,43.033,42.034,39.041,58.044,57.045,50.051,56]hexaconta-1,3,5(54),6,8,10,12(53),13,15,17,19(48),20,22,24,26(47),27,29,31,33(42),34,36,38,40,43,45,49,51,55,57,59-triacontaene
CID 58800430
ethane;pentakis(hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene)
CID 162231469
4,5,10,11-tetramethylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 164808812
nonacyclo[20.6.4.02,7.08,30.09,14.015,31.016,21.023,28.029,32]dotriaconta-1(29),2,4,6,8(30),9,11,13,15(31),16,18,20,22(32),23,25,27-hexadecaene
CID 102166669
hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene;methanethiol
CID 159766512
undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
CID 21083049

Frequently Asked Questions

What is the IUPAC name of 1,2,3-triiodotriphenylene?
The IUPAC name of 1,2,3-triiodotriphenylene (CID 174837521) is 1,2,3-triiodotriphenylene.
What is the SMILES notation for 1,2,3-triiodotriphenylene?
The canonical SMILES for 1,2,3-triiodotriphenylene is Ic1cc2c3ccccc3c3ccccc3c2c(I)c1I.
What is the InChIKey of 1,2,3-triiodotriphenylene?
The InChIKey is OGFHTTWQDZYAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9I3/c19-15-9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)16(14)18(21)17(15)20/h1-9H.
What are the key properties of 1,2,3-triiodotriphenylene?
1,2,3-triiodotriphenylene has a molecular weight of 605.98 g/mol, XLogP of 6.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triiodotriphenylene is sourced from PubChem (CID 174837521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).