18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene

C63H58BN3 — CID 170689728

IUPAC18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene
SMILESCc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(C(C)(C)C)cc13)-c1cc(C(C)(C)C)cc3c1B2c1ccc2c(c1N3c1ccc(C(C)(C)C)cc1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C63H58BN3/c1-39-21-17-18-26-46(39)55-50-37-42(62(5,6)7)36-49-48-35-43(63(8,9)10)38-54-57(48)64(67(59(49)50)58(55)40-22-13-11-14-23-40)51-33-34-53-56(60(51)66(54)45-31-29-41(30-32-45)61(2,3)4)47-27-19-20-28-52(47)65(53)44-24-15-12-16-25-44/h11-38H,1-10H3
InChIKeyLJELPIKUHZKUKZ-UHFFFAOYSA-N
MW867.99 g/mol
LogP15.69
Rot. Bonds4

About 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene

18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene (PubChem CID 170689728) has the molecular formula C63H58BN3 and a molecular weight of 867.99 g/mol. Its IUPAC name is 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene.

Molecular Properties

Compound Name18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene
PubChem CID170689728
Molecular FormulaC63H58BN3
Molecular Weight867.99 g/mol
Exact Mass867.47
IUPAC Name18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene
SMILESCc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(C(C)(C)C)cc13)-c1cc(C(C)(C)C)cc3c1B2c1ccc2c(c1N3c1ccc(C(C)(C)C)cc1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C63H58BN3/c1-39-21-17-18-26-46(39)55-50-37-42(62(5,6)7)36-49-48-35-43(63(8,9)10)38-54-57(48)64(67(59(49)50)58(55)40-22-13-11-14-23-40)51-33-34-53-56(60(51)66(54)45-31-29-41(30-32-45)61(2,3)4)47-27-19-20-28-52(47)65(53)44-24-15-12-16-25-44/h11-38H,1-10H3
InChIKeyLJELPIKUHZKUKZ-UHFFFAOYSA-N
XLogP15.69
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.99
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene with MolForge

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Related Compounds

5,12-ditert-butyl-9-(4-tert-butylphenyl)-27-(2-methylphenyl)-17,28-diphenyl-1,9,17-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15,18,20,22,24,26(29),27-tridecaene
CID 170689966
7,12-ditert-butyl-15-(4-tert-butylphenyl)-4-(2-methylphenyl)-3-phenyl-23-oxa-2,15-diaza-1-boraheptacyclo[12.10.1.12,5.010,25.016,24.017,22.09,26]hexacosa-3,5(26),6,8,10(25),11,13,16(24),17,19,21-undecaene
CID 170689917
5,12-ditert-butyl-9-(4-tert-butylphenyl)-24-(2,6-dimethylphenyl)-27-(2-methylphenyl)-28-phenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18,20,22,25,27-tridecaene
CID 170689879
4,11-ditert-butyl-8,16-bis(4-tert-butylphenyl)-19-(2-methylphenyl)-20-phenyl-8,21-diaza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14,16,18(23),19-decaene
CID 170690012
7,18,23-tritert-butyl-11,15,26,27-tetrakis(4-tert-butylphenyl)-11,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.04,12.05,10.020,29.028,30]triaconta-2,4(12),5(10),6,8,13,16,18,20(29),21,23,25(30),26-tridecaene
CID 170689781
4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene
CID 163368187
16,20,25-tritert-butyl-29-(2-methylphenyl)-28-phenyl-12,30-diaza-1-boranonacyclo[17.11.2.123,27.02,11.05,10.012,32.013,18.022,31.030,33]tritriaconta-2(11),3,5,7,9,13(18),14,16,19,21,23,25,27(33),28,31-pentadecaene
CID 170689877
5,22-ditert-butyl-25-(4-tert-butylphenyl)-16,33-diphenyl-1,16,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27,29,31-hexadecaene
CID 176721857
6,11,20-tritert-butyl-25-methyl-16-(2-methylphenyl)-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene
CID 170689957
22,29-ditert-butyl-25-(4-tert-butylphenyl)-12,33-diphenyl-1,12,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.05,13.06,11.015,36.026,34.027,32.035,37]heptatriaconta-2(14),3,5(13),6,8,10,15(36),16,18,20(37),21,23,26(34),27(32),28,30-hexadecaene
CID 176721542
17,22-ditert-butyl-25-(4-tert-butylphenyl)-11,27-diphenyl-1,11,25,27-tetraza-35-boradecacyclo[17.16.1.120,24.02,14.04,12.05,10.015,36.026,34.028,33.035,37]heptatriaconta-2(14),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene
CID 176721825
5,11,20-tritert-butyl-9,24-bis(4-tert-butylphenyl)-27,28-diphenyl-1,9,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.017,25.018,23.026,29.014,30]triaconta-3(8),4,6,10,12,14(30),15(29),16,18(23),19,21,25,27-tridecaene
CID 170689772

Frequently Asked Questions

What is the IUPAC name of 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene?
The IUPAC name of 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene (CID 170689728) is 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene.
What is the SMILES notation for 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene?
The canonical SMILES for 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene is Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(C(C)(C)C)cc13)-c1cc(C(C)(C)C)cc3c1B2c1ccc2c(c1N3c1ccc(C(C)(C)C)cc1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene?
The InChIKey is LJELPIKUHZKUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58BN3/c1-39-21-17-18-26-46(39)55-50-37-42(62(5,6)7)36-49-48-35-43(63(8,9)10)38-54-57(48)64(67(59(49)50)58(55)40-22-13-11-14-23-40)51-33-34-53-56(60(51)66(54)45-31-29-41(30-32-45)61(2,3)4)47-27-19-20-28-52(47)65(53)44-24-15-12-16-25-44/h11-38H,1-10H3.
What are the key properties of 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene?
18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene has a molecular weight of 867.99 g/mol, XLogP of 15.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,23-ditert-butyl-15-(4-tert-butylphenyl)-26-(2-methylphenyl)-6,27-diphenyl-6,15,28-triaza-1-boraoctacyclo[14.12.1.121,25.02,14.05,13.07,12.020,29.028,30]triaconta-2(14),3,5(13),7,9,11,16,18,20(29),21,23,25(30),26-tridecaene is sourced from PubChem (CID 170689728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).