28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene

C41H38BNO2 — CID 171750782

IUPAC28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cccc42)Oc2ccc4oc5c6c(ccc5c4c23)CCC6)cc1
InChIInChI=1S/C41H38BNO2/c1-40(2,3)25-14-17-27(18-15-25)43-31-20-16-26(41(4,5)6)23-30(31)42-37-32(43)11-8-12-34(37)44-35-22-21-33-36(38(35)42)29-19-13-24-9-7-10-28(24)39(29)45-33/h8,11-23H,7,9-10H2,1-6H3
InChIKeyGGAJPEUZCRRTFJ-UHFFFAOYSA-N
MW587.57 g/mol
LogP9.07
Rot. Bonds1

About 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene

28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene (PubChem CID 171750782) has the molecular formula C41H38BNO2 and a molecular weight of 587.57 g/mol. Its IUPAC name is 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene.

Molecular Properties

Compound Name28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene
PubChem CID171750782
Molecular FormulaC41H38BNO2
Molecular Weight587.57 g/mol
Exact Mass587.30
IUPAC Name28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cccc42)Oc2ccc4oc5c6c(ccc5c4c23)CCC6)cc1
InChIInChI=1S/C41H38BNO2/c1-40(2,3)25-14-17-27(18-15-25)43-31-20-16-26(41(4,5)6)23-30(31)42-37-32(43)11-8-12-34(37)44-35-22-21-33-36(38(35)42)29-19-13-24-9-7-10-28(24)39(29)45-33/h8,11-23H,7,9-10H2,1-6H3
InChIKeyGGAJPEUZCRRTFJ-UHFFFAOYSA-N
XLogP9.07
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene with MolForge

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Related Compounds

28-tert-butyl-24-(4-tert-butylphenyl)-21-deuterio-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene
CID 171750899
28-tert-butyl-N,N,24-tris(4-tert-butylphenyl)-18-oxa-15-thia-24-aza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19,21,23(31),25(30),26,28-dodecaen-21-amine
CID 171750921
18-[4,6-bis[4-tert-butyl-14-(4-methylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]-1,3,5-triazin-2-yl]-4-tert-butyl-14-(4-methylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164840859
N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzofuran-1-amine
CID 174265826
18-tert-butyl-14-(4-tert-butylphenyl)-4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 158571613
N,N-bis(4-tert-butylphenyl)-4-(4,18-ditert-butyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-14-yl)dibenzofuran-2-amine
CID 174265834
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171740589
28-tert-butyl-24-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-18-(4-tert-butylphenyl)-15-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.05,16.06,14.09,13.023,31.025,30]hentriaconta-2(17),3,5(16),6(14),7,9(13),19(31),20,22,25(30),26,28-dodecaene
CID 171750811
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171740710
25-tert-butyl-15-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-10-methyl-21-oxa-10,15-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene
CID 176626648
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170723922
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174291215

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene?
The IUPAC name of 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene (CID 171750782) is 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene.
What is the SMILES notation for 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene?
The canonical SMILES for 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cccc42)Oc2ccc4oc5c6c(ccc5c4c23)CCC6)cc1.
What is the InChIKey of 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene?
The InChIKey is GGAJPEUZCRRTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38BNO2/c1-40(2,3)25-14-17-27(18-15-25)43-31-20-16-26(41(4,5)6)23-30(31)42-37-32(43)11-8-12-34(37)44-35-22-21-33-36(38(35)42)29-19-13-24-9-7-10-28(24)39(29)45-33/h8,11-23H,7,9-10H2,1-6H3.
What are the key properties of 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene?
28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene has a molecular weight of 587.57 g/mol, XLogP of 9.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-tert-butyl-24-(4-tert-butylphenyl)-13,18-dioxa-24-aza-1-boraoctacyclo[17.11.1.02,17.03,14.04,12.07,11.023,31.025,30]hentriaconta-2(17),3(14),4(12),5,7(11),15,19,21,23(31),25(30),26,28-dodecaene is sourced from PubChem (CID 171750782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).