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

C67H72BN3 — CID 176721937

About 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

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 (PubChem CID 176721937) has the molecular formula C67H72BN3 and a molecular weight of 930.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176721937
• Molecular Formula: C67H72BN3
• Molecular Weight: 930.15 g/mol
• Exact Mass: 929.58
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5c(cc(C(C)(C)C)cc52)-c2cc(C(C)(C)C)cc5c6cc7c(cc6n4c25)c2cc(C(C)(C)C)ccc2n7-c2ccccc2)c2cc(C(C)(C)C)ccc2C3(C)C)cc1
• InChI: InChI=1S/C67H72BN3/c1-62(2,3)39-23-27-45(28-24-39)70-57-36-43(66(13,14)15)33-49-51-35-42(65(10,11)12)34-50-48-37-55-47(46-31-41(64(7,8)9)26-30-54(46)69(55)44-21-19-18-20-22-44)38-56(48)71(60(50)51)68(58(49)57)59-52-32-40(63(4,5)6)25-29-53(52)67(16,17)61(59)70/h18-38H,1-17H3
• InChIKey: VDDIBKLGIOUZTN-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.15
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(N2C3=C(B4c5c(cc(C(C)(C)C)cc52)-c2cc(C(C)(C)C)cc5c6cc7c(cc6n4c25)c2cc(C(C)(C)C)ccc2n7-c2ccccc2)c2cc(C(C)(C)C)ccc2C3(C)C)cc1.

What is the InChIKey of 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?

The InChIKey is VDDIBKLGIOUZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72BN3/c1-62(2,3)39-23-27-45(28-24-39)70-57-36-43(66(13,14)15)33-49-51-35-42(65(10,11)12)34-50-48-37-55-47(46-31-41(64(7,8)9)26-30-54(46)69(55)44-21-19-18-20-22-44)38-56(48)71(60(50)51)68(58(49)57)59-52-32-40(63(4,5)6)25-29-53(52)67(16,17)61(59)70/h18-38H,1-17H3.

What are the key properties of 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?

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 has a molecular weight of 930.15 g/mol, XLogP of 17.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176721937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).