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

C41H38BNO2 — CID 171750899

IUPAC28-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
SMILES[2H]c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1c(ccc3oc4c5c(ccc4c13)CCC5)O2
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/i8D
InChIKeyGGAJPEUZCRRTFJ-BNEYPBHNSA-N
MW588.58 g/mol
LogP9.07
Rot. Bonds1

About 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

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 (PubChem CID 171750899) has the molecular formula C41H38BNO2 and a molecular weight of 588.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28-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
PubChem CID171750899
Molecular FormulaC41H38BNO2
Molecular Weight588.58 g/mol
Exact Mass588.31
IUPAC Name28-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
SMILES[2H]c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1c(ccc3oc4c5c(ccc4c13)CCC5)O2
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/i8D
InChIKeyGGAJPEUZCRRTFJ-BNEYPBHNSA-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 ≤ 500588.58
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)-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 with MolForge

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Related Compounds

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
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
5,28-ditert-butyl-21-deuterio-18,24-dioxa-5-aza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.09,13.023,31.025,30]hentriaconta-2,4(15),6(14),7,9(13),16,19,21,23(31),25(30),26,28-dodecaene
CID 171750917
25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-12-methyl-21-oxa-12,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-4-amine
CID 171448948
25-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-18-deuterio-6-methyl-21-oxa-6,15-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2,4,7,9,11,13,16(28),17,19,22(27),23,25-dodecaen-4-amine
CID 171448616
5,28-dimethyl-N,N,24-tris(4-methylphenyl)-18-oxa-5,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,15.06,14.07,11.023,31.025,30]hentriaconta-2,4(15),6(14),7(11),12,16,19,21,23(31),25(30),26,28-dodecaen-21-amine
CID 171750815
28-tert-butyl-18-(4-tert-butylphenyl)-6,6,21-trimethyl-24-oxa-18-aza-1-boraoctacyclo[17.11.1.02,17.05,16.07,15.08,12.023,31.025,30]hentriaconta-2(17),3,5(16),7(15),8(12),13,19(31),20,22,25(30),26,28-dodecaene
CID 171750717
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-1-amine
CID 174265826
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
18-[4,6-bis[4,11-ditert-butyl-14-(4-tert-butylphenyl)-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]-4,11-ditert-butyl-14-(4-tert-butylphenyl)-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 164840823
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1c(ccc3oc4c5c(ccc4c13)CCC5)O2.
What is the InChIKey of 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?
The InChIKey is GGAJPEUZCRRTFJ-BNEYPBHNSA-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/i8D.
What are the key properties of 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?
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 has a molecular weight of 588.58 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)-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 is sourced from PubChem (CID 171750899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).