11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene

C55H39B — CID 169288212

IUPAC11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
SMILESCc1cc(C)c(B2c3ccccc3-c3cc(-c4ccccc4-c4ccccc4)c4ccc5ccc(-c6ccccc6-c6ccccc6)c6cc2c3c4c56)c(C)c1
InChIInChI=1S/C55H39B/c1-34-30-35(2)55(36(3)31-34)56-50-25-15-14-24-45(50)48-32-47(43-23-13-11-21-41(43)38-18-8-5-9-19-38)46-29-27-39-26-28-44(49-33-51(56)53(48)54(46)52(39)49)42-22-12-10-20-40(42)37-16-6-4-7-17-37/h4-33H,1-3H3
InChIKeyNHTNMXVEXPHTBJ-UHFFFAOYSA-N
MW710.73 g/mol
LogP12.67
Rot. Bonds5

About 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene

11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene (PubChem CID 169288212) has the molecular formula C55H39B and a molecular weight of 710.73 g/mol. Its IUPAC name is 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene.

Molecular Properties

Compound Name11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
PubChem CID169288212
Molecular FormulaC55H39B
Molecular Weight710.73 g/mol
Exact Mass710.31
IUPAC Name11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
SMILESCc1cc(C)c(B2c3ccccc3-c3cc(-c4ccccc4-c4ccccc4)c4ccc5ccc(-c6ccccc6-c6ccccc6)c6cc2c3c4c56)c(C)c1
InChIInChI=1S/C55H39B/c1-34-30-35(2)55(36(3)31-34)56-50-25-15-14-24-45(50)48-32-47(43-23-13-11-21-41(43)38-18-8-5-9-19-38)46-29-27-39-26-28-44(49-33-51(56)53(48)54(46)52(39)49)42-22-12-10-20-40(42)37-16-6-4-7-17-37/h4-33H,1-3H3
InChIKeyNHTNMXVEXPHTBJ-UHFFFAOYSA-N
XLogP12.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 512.67
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 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene with MolForge

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Related Compounds

2-(2,6-dimethylphenyl)-11,18-diphenyl-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288346
2-(2,4,6-trimethylphenyl)-11,18-bis[2,4,6-tri(propan-2-yl)phenyl]-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288383
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
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
19,37-bis(2-phenylphenyl)-9,14,27,32-tetra(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(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 170526009
2-(2,6-diphenylphenyl)-11,18-di(propan-2-yl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 169288220
12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
CID 169288238
3-phenyl-16-(2-phenylphenyl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 169288378
20,39-bis(2-phenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525327
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
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
3-naphthalen-2-yl-1,6-bis(2-phenylphenyl)pyrene
CID 123449510

Frequently Asked Questions

What is the IUPAC name of 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene?
The IUPAC name of 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene (CID 169288212) is 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene.
What is the SMILES notation for 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene?
The canonical SMILES for 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene is Cc1cc(C)c(B2c3ccccc3-c3cc(-c4ccccc4-c4ccccc4)c4ccc5ccc(-c6ccccc6-c6ccccc6)c6cc2c3c4c56)c(C)c1.
What is the InChIKey of 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene?
The InChIKey is NHTNMXVEXPHTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39B/c1-34-30-35(2)55(36(3)31-34)56-50-25-15-14-24-45(50)48-32-47(43-23-13-11-21-41(43)38-18-8-5-9-19-38)46-29-27-39-26-28-44(49-33-51(56)53(48)54(46)52(39)49)42-22-12-10-20-40(42)37-16-6-4-7-17-37/h4-33H,1-3H3.
What are the key properties of 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene?
11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene has a molecular weight of 710.73 g/mol, XLogP of 12.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene is sourced from PubChem (CID 169288212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).