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

C78H88BN3 — CID 170689781

IUPAC7,18,23-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
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(cc(C(C)(C)C)cc24)-c2cc(C(C)(C)C)cc4c2B3c2cc3c5cc(C(C)(C)C)ccc5n(-c5ccc(C(C)(C)C)cc5)c3cc2N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C78H88BN3/c1-72(2,3)49-26-22-47(23-27-49)68-62-43-54(77(16,17)18)42-61-60-41-55(78(19,20)21)44-67-69(60)79(82(71(61)62)70(68)48-24-28-50(29-25-48)73(4,5)6)63-45-59-58-40-53(76(13,14)15)34-39-64(58)80(56-35-30-51(31-36-56)74(7,8)9)65(59)46-66(63)81(67)57-37-32-52(33-38-57)75(10,11)12/h22-46H,1-21H3
InChIKeyRMJLMDGENOCTAG-UHFFFAOYSA-N
MW1078.39 g/mol
LogP20.57
Rot. Bonds4

About 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

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 (PubChem CID 170689781) has the molecular formula C78H88BN3 and a molecular weight of 1078.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,18,23-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
PubChem CID170689781
Molecular FormulaC78H88BN3
Molecular Weight1078.39 g/mol
Exact Mass1077.71
IUPAC Name7,18,23-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
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(cc(C(C)(C)C)cc24)-c2cc(C(C)(C)C)cc4c2B3c2cc3c5cc(C(C)(C)C)ccc5n(-c5ccc(C(C)(C)C)cc5)c3cc2N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C78H88BN3/c1-72(2,3)49-26-22-47(23-27-49)68-62-43-54(77(16,17)18)42-61-60-41-55(78(19,20)21)44-67-69(60)79(82(71(61)62)70(68)48-24-28-50(29-25-48)73(4,5)6)63-45-59-58-40-53(76(13,14)15)34-39-64(58)80(56-35-30-51(31-36-56)74(7,8)9)65(59)46-66(63)81(67)57-37-32-52(33-38-57)75(10,11)12/h22-46H,1-21H3
InChIKeyRMJLMDGENOCTAG-UHFFFAOYSA-N
XLogP20.57
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.39
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-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 170689789
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
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
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
20-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-4,11,16-tritert-butyl-8-(4-tert-butylphenyl)-19-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 170690015
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
16,23-ditert-butyl-4,20-bis(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-10,11-diphenyl-4,6,12,20-tetraza-13-boraheptacyclo[11.11.1.12,9.03,7.014,19.021,25.012,26]hexacosa-1(25),2(26),3(7),5,8,10,14(19),15,17,21,23-undecaene
CID 170689730
7,17,22,31-tetratert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-11-phenyl-1,11,25-triaza-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(10),6,8,12,15(36),16,18,20(37),21,23,26(34),28(33),29,31-hexadecaene
CID 176721937
6,11,23-tritert-butyl-16-(4-tert-butylphenyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
CID 168797328
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)n3c4c(cc(C(C)(C)C)cc24)-c2cc(C(C)(C)C)cc4c2B3c2cc3c5cc(C(C)(C)C)ccc5n(-c5ccc(C(C)(C)C)cc5)c3cc2N4c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is RMJLMDGENOCTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H88BN3/c1-72(2,3)49-26-22-47(23-27-49)68-62-43-54(77(16,17)18)42-61-60-41-55(78(19,20)21)44-67-69(60)79(82(71(61)62)70(68)48-24-28-50(29-25-48)73(4,5)6)63-45-59-58-40-53(76(13,14)15)34-39-64(58)80(56-35-30-51(31-36-56)74(7,8)9)65(59)46-66(63)81(67)57-37-32-52(33-38-57)75(10,11)12/h22-46H,1-21H3.
What are the key properties of 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?
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 has a molecular weight of 1078.39 g/mol, XLogP of 20.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170689781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).