9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene

C70H48B2 — CID 170525979

IUPAC9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene
SMILESCC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-5c31)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-2c31
InChIInChI=1S/C70H48B2/c1-39(2)49-35-53-59-33-47(43-21-13-7-14-22-43)31-57-51-29-46(42-19-11-6-12-20-42)26-28-62(51)72(69(57)59)64-38-56-50(40(3)4)36-54-60-34-48(44-23-15-8-16-24-44)32-58-52-30-45(41-17-9-5-10-18-41)25-27-61(52)71(70(58)60)63-37-55(49)67(65(53)64)68(56)66(54)63/h5-40H,1-4H3
InChIKeyLEQFGSQOLZCOKA-UHFFFAOYSA-N
MW910.78 g/mol
LogP14.45
Rot. Bonds6

About 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene

9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene (PubChem CID 170525979) has the molecular formula C70H48B2 and a molecular weight of 910.78 g/mol. Its IUPAC name is 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene.

Molecular Properties

Compound Name9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene
PubChem CID170525979
Molecular FormulaC70H48B2
Molecular Weight910.78 g/mol
Exact Mass910.39
IUPAC Name9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene
SMILESCC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-5c31)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-2c31
InChIInChI=1S/C70H48B2/c1-39(2)49-35-53-59-33-47(43-21-13-7-14-22-43)31-57-51-29-46(42-19-11-6-12-20-42)26-28-62(51)72(69(57)59)64-38-56-50(40(3)4)36-54-60-34-48(44-23-15-8-16-24-44)32-58-52-30-45(41-17-9-5-10-18-41)25-27-61(52)71(70(58)60)63-37-55(49)67(65(53)64)68(56)66(54)63/h5-40H,1-4H3
InChIKeyLEQFGSQOLZCOKA-UHFFFAOYSA-N
XLogP14.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.78
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene?
The IUPAC name of 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene (CID 170525979) is 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene.
What is the SMILES notation for 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene?
The canonical SMILES for 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene is CC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-5c31)B1c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)cc-2c31.
What is the InChIKey of 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene?
The InChIKey is LEQFGSQOLZCOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48B2/c1-39(2)49-35-53-59-33-47(43-21-13-7-14-22-43)31-57-51-29-46(42-19-11-6-12-20-42)26-28-62(51)72(69(57)59)64-38-56-50(40(3)4)36-54-60-34-48(44-23-15-8-16-24-44)32-58-52-30-45(41-17-9-5-10-18-41)25-27-61(52)71(70(58)60)63-37-55(49)67(65(53)64)68(56)66(54)63/h5-40H,1-4H3.
What are the key properties of 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene?
9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene has a molecular weight of 910.78 g/mol, XLogP of 14.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14,27,32-tetraphenyl-19,37-di(propan-2-yl)-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(39),2,4(40),6(11),7,9,12(42),13,15,17,19,21,24(29),25,27,30(41),31,33,35,37-icosaene is sourced from PubChem (CID 170525979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).