4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene

C43H47B — CID 169288365

IUPAC4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene
SMILESCC(C)c1cc2c(c(C(C)C)c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccc3ccc4cccc5cc-2c1c3c45
InChIInChI=1S/C43H47B/c1-23(2)31-19-33(25(5)6)42(34(20-31)26(7)8)44-38-17-16-29-15-14-28-12-11-13-30-18-36(41(38)40(29)39(28)30)37-22-32(24(3)4)21-35(27(9)10)43(37)44/h11-27H,1-10H3
InChIKeyLMFOAHRKJDKVKE-UHFFFAOYSA-N
MW574.66 g/mol
LogP10.70
Rot. Bonds6

About 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene

4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene (PubChem CID 169288365) has the molecular formula C43H47B and a molecular weight of 574.66 g/mol. Its IUPAC name is 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene.

Molecular Properties

Compound Name4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene
PubChem CID169288365
Molecular FormulaC43H47B
Molecular Weight574.66 g/mol
Exact Mass574.38
IUPAC Name4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene
SMILESCC(C)c1cc2c(c(C(C)C)c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccc3ccc4cccc5cc-2c1c3c45
InChIInChI=1S/C43H47B/c1-23(2)31-19-33(25(5)6)42(34(20-31)26(7)8)44-38-17-16-29-15-14-28-12-11-13-30-18-36(41(38)40(29)39(28)30)37-22-32(24(3)4)21-35(27(9)10)43(37)44/h11-27H,1-10H3
InChIKeyLMFOAHRKJDKVKE-UHFFFAOYSA-N
XLogP10.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 510.70
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 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene with MolForge

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Related Compounds

4,6-dimethyl-8-(2,4,6-trimethylphenyl)-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288148
3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288071
19,37-dideuterio-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),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene
CID 170525854
2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
CID 102371944
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-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(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
CID 170525441
3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine
CID 155609796
9,14,27,32-tetratert-butyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-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 170526035
20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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 170525497
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
2-propan-2-yl-1-(3-propan-2-ylnaphthalen-1-yl)naphthalene
CID 147001683
2-bromo-5-[2,4,6-tri(propan-2-yl)phenyl]-10H-benzo[b][1]benzoborinine
CID 163746219

Frequently Asked Questions

What is the IUPAC name of 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene?
The IUPAC name of 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene (CID 169288365) is 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene.
What is the SMILES notation for 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene?
The canonical SMILES for 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene is CC(C)c1cc2c(c(C(C)C)c1)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccc3ccc4cccc5cc-2c1c3c45.
What is the InChIKey of 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene?
The InChIKey is LMFOAHRKJDKVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47B/c1-23(2)31-19-33(25(5)6)42(34(20-31)26(7)8)44-38-17-16-29-15-14-28-12-11-13-30-18-36(41(38)40(29)39(28)30)37-22-32(24(3)4)21-35(27(9)10)43(37)44/h11-27H,1-10H3.
What are the key properties of 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene?
4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene has a molecular weight of 574.66 g/mol, XLogP of 10.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene is sourced from PubChem (CID 169288365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).