19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene

C58H31B2I — CID 174153617

About 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene

19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene (PubChem CID 174153617) has the molecular formula C58H31B2I and a molecular weight of 876.41 g/mol. Its IUPAC name is 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene.

Molecular Properties

• Compound Name: 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene
• PubChem CID: 174153617
• Molecular Formula: C58H31B2I
• Molecular Weight: 876.41 g/mol
• Exact Mass: 876.17
• IUPAC Name: 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene
• SMILES: Ic1cc2c3c(cc4c(-c5ccccc5)cc5c6c(cc1c3c46)B1c3ccccc3-c3cc(-c4ccccc4)cc-5c31)B1c3ccccc3-c3cc(-c4ccccc4)cc-2c31
• InChI: InChI=1S/C58H31B2I/c61-52-31-42-46-27-36(33-16-6-2-7-17-33)25-44-38-21-10-12-22-48(38)59(58(44)46)50-29-41-39(34-18-8-3-9-19-34)28-40-45-26-35(32-14-4-1-5-15-32)24-43-37-20-11-13-23-49(37)60(57(43)45)51-30-47(52)56(54(42)50)55(41)53(40)51/h1-31H
• InChIKey: IQAMJJREKVSJIQ-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.41
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene?

The IUPAC name of 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene (CID 174153617) is 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene.

What is the SMILES notation for 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene?

The canonical SMILES for 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene is Ic1cc2c3c(cc4c(-c5ccccc5)cc5c6c(cc1c3c46)B1c3ccccc3-c3cc(-c4ccccc4)cc-5c31)B1c3ccccc3-c3cc(-c4ccccc4)cc-2c31.

What is the InChIKey of 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene?

The InChIKey is IQAMJJREKVSJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H31B2I/c61-52-31-42-46-27-36(33-16-6-2-7-17-33)25-44-38-21-10-12-22-48(38)59(58(44)46)50-29-41-39(34-18-8-3-9-19-34)28-40-45-26-35(32-14-4-1-5-15-32)24-43-37-20-11-13-23-49(37)60(57(43)45)51-30-47(52)56(54(42)50)55(41)53(40)51/h1-31H.

What are the key properties of 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene?

19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene has a molecular weight of 876.41 g/mol, XLogP of 11.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 19-iodo-14,32,37-triphenyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2,4(40),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35(39),36-icosaene is sourced from PubChem (CID 174153617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).