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

C70H71BN4 — CID 176721529

About 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

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 (PubChem CID 176721529) has the molecular formula C70H71BN4 and a molecular weight of 979.18 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176721529
• Molecular Formula: C70H71BN4
• Molecular Weight: 979.18 g/mol
• Exact Mass: 978.58
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2c2cc(C(C)(C)C)ccc2n3-c2ccccc2)n2c3ccc(C(C)(C)C)cc3c3c2c-4cc2c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C70H71BN4/c1-66(2,3)42-26-31-49(32-27-42)73-59-40-46(70(13,14)15)39-51-53-41-52-50-36-43(67(4,5)6)28-33-56(50)72(47-22-18-16-19-23-47)62(52)60-54-37-44(68(7,8)9)30-35-58(54)75(63(53)60)71(61(51)59)65-64(73)55-38-45(69(10,11)12)29-34-57(55)74(65)48-24-20-17-21-25-48/h16-41H,1-15H3
• InChIKey: FEEFXBWXNWNCMC-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 18.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.18
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2c2cc(C(C)(C)C)ccc2n3-c2ccccc2)n2c3ccc(C(C)(C)C)cc3c3c2c-4cc2c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c23)cc1.

What is the InChIKey of 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?

The InChIKey is FEEFXBWXNWNCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H71BN4/c1-66(2,3)42-26-31-49(32-27-42)73-59-40-46(70(13,14)15)39-51-53-41-52-50-36-43(67(4,5)6)28-33-56(50)72(47-22-18-16-19-23-47)62(52)60-54-37-44(68(7,8)9)30-35-58(54)75(63(53)60)71(61(51)59)65-64(73)55-38-45(69(10,11)12)29-34-57(55)74(65)48-24-20-17-21-25-48/h16-41H,1-15H3.

What are the key properties of 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?

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 has a molecular weight of 979.18 g/mol, XLogP of 17.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176721529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).