14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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

C60H44B2O2 — CID 170525715

IUPAC14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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
SMILESCOc1cc2c3c(c1)-c1cc(-c4c(C)cc(C)cc4C)c4cc5c6c(cc(-c7c(C)cc(C)cc7C)c7cc(c1c4c76)B3c1ccccc1-2)-c1cc(OC)cc2c1B5c1ccccc1-2
InChIInChI=1S/C60H44B2O2/c1-29-17-31(3)53(32(4)18-29)39-25-41-47-23-35(63-7)21-45-37-13-10-12-16-50(37)62(59(45)47)52-28-44-40(54-33(5)19-30(2)20-34(54)6)26-42-48-24-36(64-8)22-46-38-14-9-11-15-49(38)61(60(46)48)51-27-43(39)57(55(41)52)58(44)56(42)51/h9-28H,1-8H3
InChIKeyPIRROJMCQSABDP-UHFFFAOYSA-N
MW818.63 g/mol
LogP10.74
Rot. Bonds4

About 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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

14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 170525715) has the molecular formula C60H44B2O2 and a molecular weight of 818.63 g/mol. Its IUPAC name is 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 Name14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 CID170525715
Molecular FormulaC60H44B2O2
Molecular Weight818.63 g/mol
Exact Mass818.35
IUPAC Name14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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
SMILESCOc1cc2c3c(c1)-c1cc(-c4c(C)cc(C)cc4C)c4cc5c6c(cc(-c7c(C)cc(C)cc7C)c7cc(c1c4c76)B3c1ccccc1-2)-c1cc(OC)cc2c1B5c1ccccc1-2
InChIInChI=1S/C60H44B2O2/c1-29-17-31(3)53(32(4)18-29)39-25-41-47-23-35(63-7)21-45-37-13-10-12-16-50(37)62(59(45)47)52-28-44-40(54-33(5)19-30(2)20-34(54)6)26-42-48-24-36(64-8)22-46-38-14-9-11-15-49(38)61(60(46)48)51-27-43(39)57(55(41)52)58(44)56(42)51/h9-28H,1-8H3
InChIKeyPIRROJMCQSABDP-UHFFFAOYSA-N
XLogP10.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.63
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 170525715) is 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 COc1cc2c3c(c1)-c1cc(-c4c(C)cc(C)cc4C)c4cc5c6c(cc(-c7c(C)cc(C)cc7C)c7cc(c1c4c76)B3c1ccccc1-2)-c1cc(OC)cc2c1B5c1ccccc1-2.
What is the InChIKey of 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 PIRROJMCQSABDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44B2O2/c1-29-17-31(3)53(32(4)18-29)39-25-41-47-23-35(63-7)21-45-37-13-10-12-16-50(37)62(59(45)47)52-28-44-40(54-33(5)19-30(2)20-34(54)6)26-42-48-24-36(64-8)22-46-38-14-9-11-15-49(38)61(60(46)48)51-27-43(39)57(55(41)52)58(44)56(42)51/h9-28H,1-8H3.
What are the key properties of 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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?
14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 818.63 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,32-dimethoxy-19,37-bis(2,4,6-trimethylphenyl)-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 170525715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).