14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene

C58H31B2I — CID 174153580

About 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene

14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene (PubChem CID 174153580) has the molecular formula C58H31B2I and a molecular weight of 876.41 g/mol. Its IUPAC name is 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene.

Molecular Properties

• Compound Name: 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene
• PubChem CID: 174153580
• Molecular Formula: C58H31B2I
• Molecular Weight: 876.41 g/mol
• Exact Mass: 876.17
• IUPAC Name: 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene
• SMILES: Ic1cc2c3c(c1)-c1cc(-c4ccccc4)c4cc5c6c(cc(-c7ccccc7)c7cc(c1c4c76)B3c1ccccc1-2)-c1cc(-c2ccccc2)cc2c1B5c1ccccc1-2
• InChI: InChI=1S/C58H31B2I/c61-36-26-47-38-21-11-13-23-50(38)60-52-31-43-39(33-16-6-2-7-17-33)28-41-46-25-35(32-14-4-1-5-15-32)24-45-37-20-10-12-22-49(37)59(57(45)46)51-30-44-40(34-18-8-3-9-19-34)29-42(48(27-36)58(47)60)54(52)56(44)55(43)53(41)51/h1-31H
• InChIKey: AAPZZSIOGFAKBF-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 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene?

The IUPAC name of 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene (CID 174153580) is 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene.

What is the SMILES notation for 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene?

The canonical SMILES for 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene is Ic1cc2c3c(c1)-c1cc(-c4ccccc4)c4cc5c6c(cc(-c7ccccc7)c7cc(c1c4c76)B3c1ccccc1-2)-c1cc(-c2ccccc2)cc2c1B5c1ccccc1-2.

What is the InChIKey of 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene?

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

What are the key properties of 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene?

14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(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 14-iodo-19,32,37-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(20),3(17),4(40),6,8,10,12(42),13,15,18,21,24,26,28,30(41),31,33,35(39),36-icosaene is sourced from PubChem (CID 174153580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).