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

C62H55BN4 — CID 176721857

IUPAC5,22-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
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2c2ccccc2n3-c2ccccc2)n2c3ccc(C(C)(C)C)cc3c3c5c6ccccc6n(-c6ccccc6)c5cc-4c32)cc1
InChIInChI=1S/C62H55BN4/c1-60(2,3)38-28-31-43(32-29-38)65-53-36-40(62(7,8)9)35-46-47-37-52-54(44-24-16-18-26-49(44)64(52)41-20-12-10-13-21-41)55-48-34-39(61(4,5)6)30-33-51(48)67(57(47)55)63(56(46)53)59-58(65)45-25-17-19-27-50(45)66(59)42-22-14-11-15-23-42/h10-37H,1-9H3
InChIKeyVIGIRAADJWYXDP-UHFFFAOYSA-N
MW866.96 g/mol
LogP15.15
Rot. Bonds3

About 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

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 (PubChem CID 176721857) has the molecular formula C62H55BN4 and a molecular weight of 866.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,22-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
PubChem CID176721857
Molecular FormulaC62H55BN4
Molecular Weight866.96 g/mol
Exact Mass866.45
IUPAC Name5,22-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
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2c2ccccc2n3-c2ccccc2)n2c3ccc(C(C)(C)C)cc3c3c5c6ccccc6n(-c6ccccc6)c5cc-4c32)cc1
InChIInChI=1S/C62H55BN4/c1-60(2,3)38-28-31-43(32-29-38)65-53-36-40(62(7,8)9)35-46-47-37-52-54(44-24-16-18-26-49(44)64(52)41-20-12-10-13-21-41)55-48-34-39(61(4,5)6)30-33-51(48)67(57(47)55)63(56(46)53)59-58(65)45-25-17-19-27-50(45)66(59)42-22-14-11-15-23-42/h10-37H,1-9H3
InChIKeyVIGIRAADJWYXDP-UHFFFAOYSA-N
XLogP15.15
TPSA18.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.96
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5,14,22,29-tetratert-butyl-25-(4-tert-butylphenyl)-10,33-diphenyl-1,10,25,33-tetraza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8,11(16),12,14,17,19(36),20(37),21,23,26(34),27(32),28,30-hexadecaene
CID 176721529
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
22,29-ditert-butyl-25-(4-tert-butylphenyl)-33,33-dimethyl-16-phenyl-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2,4,6,8(36),9(17),10,12,14,18,20(37),21,23,26(34),27(32),28,30-hexadecaene
CID 176721716
5,15,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3(8),4,6,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene
CID 176721870
15,33-ditert-butyl-26,30-bis(4-tert-butylphenyl)-9-phenyl-22-oxa-9,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.03,8.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1(36),2(10),3,5,7,11,13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene
CID 176721893
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
22-tert-butyl-25-(4-tert-butylphenyl)-27,27-dimethyl-10-phenyl-1,10,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.011,16.026,34.028,33.035,37]heptatriaconta-2,4,6,8,11,13,15,17,19(36),20(37),21,23,26(34),28,30,32-hexadecaene
CID 176721912
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
5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-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(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene
CID 176721840
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
15,24,26,33-tetratert-butyl-30-(4-tert-butylphenyl)-3-phenyl-22-oxa-3,19,30-triaza-20-boradecacyclo[17.16.1.120,31.02,10.04,9.012,36.013,18.021,29.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,21(29),23(28),24,26,31,33,35(37)-hexadecaene
CID 176722003
22-tert-butyl-25-(4-tert-butylphenyl)-11-phenyl-27-oxa-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),3,5,7,9,12,15(36),16,18,20(37),21,23,26(34),28,30,32-hexadecaene
CID 176721966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2c2ccccc2n3-c2ccccc2)n2c3ccc(C(C)(C)C)cc3c3c5c6ccccc6n(-c6ccccc6)c5cc-4c32)cc1.
What is the InChIKey of 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?
The InChIKey is VIGIRAADJWYXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55BN4/c1-60(2,3)38-28-31-43(32-29-38)65-53-36-40(62(7,8)9)35-46-47-37-52-54(44-24-16-18-26-49(44)64(52)41-20-12-10-13-21-41)55-48-34-39(61(4,5)6)30-33-51(48)67(57(47)55)63(56(46)53)59-58(65)45-25-17-19-27-50(45)66(59)42-22-14-11-15-23-42/h10-37H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 866.96 g/mol, XLogP of 15.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176721857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).