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

C46H37B — CID 169288220

IUPAC2-(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
SMILESCC(C)c1ccc2ccc3c(C(C)C)cc4c5c(cc1c2c35)B(c1c(-c2ccccc2)cccc1-c1ccccc1)c1ccccc1-4
InChIInChI=1S/C46H37B/c1-28(2)33-24-22-32-23-25-37-38(29(3)4)26-39-36-18-11-12-21-41(36)47(42-27-40(33)43(32)45(37)44(39)42)46-34(30-14-7-5-8-15-30)19-13-20-35(46)31-16-9-6-10-17-31/h5-29H,1-4H3
InChIKeyYCLQHFQWQKQWAE-UHFFFAOYSA-N
MW600.61 g/mol
LogP10.66
Rot. Bonds5

About 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

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 (PubChem CID 169288220) has the molecular formula C46H37B and a molecular weight of 600.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID169288220
Molecular FormulaC46H37B
Molecular Weight600.61 g/mol
Exact Mass600.30
IUPAC Name2-(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
SMILESCC(C)c1ccc2ccc3c(C(C)C)cc4c5c(cc1c2c35)B(c1c(-c2ccccc2)cccc1-c1ccccc1)c1ccccc1-4
InChIInChI=1S/C46H37B/c1-28(2)33-24-22-32-23-25-37-38(29(3)4)26-39-36-18-11-12-21-41(36)47(42-27-40(33)43(32)45(37)44(39)42)46-34(30-14-7-5-8-15-30)19-13-20-35(46)31-16-9-6-10-17-31/h5-29H,1-4H3
InChIKeyYCLQHFQWQKQWAE-UHFFFAOYSA-N
XLogP10.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 510.66
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 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 with MolForge

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Related Compounds

14,32-dibromo-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),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35,37-icosaene
CID 170525665
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
19,37-di(propan-2-yl)-14,32-bis(trifluoromethyl)-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),6,8,10,12(42),13,15,17,19,21,24,26,28,30(41),31,33,35,37-icosaene
CID 170525646
20,39-di(propan-2-yl)-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(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
CID 170525835
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
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
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
3-phenyl-16,18-di(propan-2-yl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 169288284
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
20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 168811291
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
9-phenyl-16,18-di(propan-2-yl)-9-borahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1,3,5,7,10,12(22),13,15(23),16,18,20-undecaene
CID 162733926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc2ccc3c(C(C)C)cc4c5c(cc1c2c35)B(c1c(-c2ccccc2)cccc1-c1ccccc1)c1ccccc1-4.
What is the InChIKey of 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?
The InChIKey is YCLQHFQWQKQWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37B/c1-28(2)33-24-22-32-23-25-37-38(29(3)4)26-39-36-18-11-12-21-41(36)47(42-27-40(33)43(32)45(37)44(39)42)46-34(30-14-7-5-8-15-30)19-13-20-35(46)31-16-9-6-10-17-31/h5-29H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 600.61 g/mol, XLogP of 10.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169288220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).