9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene

C68H44B2O2 — CID 174153354

IUPAC9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
SMILESCOc1ccc2c(c1)-c1cc(C)cc3c1B2c1cc2c(-c4ccccc4-c4ccccc4)cc4c5c(cc6c(-c7ccccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C)cc2-c2cc(OC)cc-4c21
InChIInChI=1S/C68H44B2O2/c1-37-23-25-59-49(27-37)57-31-42(72-4)32-58-52-34-48(46-22-14-12-20-44(46)40-17-9-6-10-18-40)54-35-61-63-51(56-29-38(2)28-55-50-30-41(71-3)24-26-60(50)70(61)67(55)56)33-47(45-21-13-11-19-43(45)39-15-7-5-8-16-39)53-36-62(69(59)68(57)58)64(52)66(54)65(53)63/h5-36H,1-4H3
InChIKeyINJUGZCHWLPTMD-UHFFFAOYSA-N
MW914.72 g/mol
LogP12.84
Rot. Bonds6

About 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene

9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene (PubChem CID 174153354) has the molecular formula C68H44B2O2 and a molecular weight of 914.72 g/mol. Its IUPAC name is 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene.

Molecular Properties

Compound Name9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
PubChem CID174153354
Molecular FormulaC68H44B2O2
Molecular Weight914.72 g/mol
Exact Mass914.35
IUPAC Name9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene
SMILESCOc1ccc2c(c1)-c1cc(C)cc3c1B2c1cc2c(-c4ccccc4-c4ccccc4)cc4c5c(cc6c(-c7ccccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C)cc2-c2cc(OC)cc-4c21
InChIInChI=1S/C68H44B2O2/c1-37-23-25-59-49(27-37)57-31-42(72-4)32-58-52-34-48(46-22-14-12-20-44(46)40-17-9-6-10-18-40)54-35-61-63-51(56-29-38(2)28-55-50-30-41(71-3)24-26-60(50)70(61)67(55)56)33-47(45-21-13-11-19-43(45)39-15-7-5-8-16-39)53-36-62(69(59)68(57)58)64(52)66(54)65(53)63/h5-36H,1-4H3
InChIKeyINJUGZCHWLPTMD-UHFFFAOYSA-N
XLogP12.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.72
LogP ≤ 512.84
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 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene?
The IUPAC name of 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene (CID 174153354) is 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene.
What is the SMILES notation for 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene?
The canonical SMILES for 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene is COc1ccc2c(c1)-c1cc(C)cc3c1B2c1cc2c(-c4ccccc4-c4ccccc4)cc4c5c(cc6c(-c7ccccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C)cc2-c2cc(OC)cc-4c21.
What is the InChIKey of 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene?
The InChIKey is INJUGZCHWLPTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44B2O2/c1-37-23-25-59-49(27-37)57-31-42(72-4)32-58-52-34-48(46-22-14-12-20-44(46)40-17-9-6-10-18-40)54-35-61-63-51(56-29-38(2)28-55-50-30-41(71-3)24-26-60(50)70(61)67(55)56)33-47(45-21-13-11-19-43(45)39-15-7-5-8-16-39)53-36-62(69(59)68(57)58)64(52)66(54)65(53)63/h5-36H,1-4H3.
What are the key properties of 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene?
9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene has a molecular weight of 914.72 g/mol, XLogP of 12.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,32-dimethoxy-14,27-dimethyl-19,37-bis(2-phenylphenyl)-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(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene is sourced from PubChem (CID 174153354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).