4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine

C77H80BN3O — CID 174131488

About 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine

4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine (PubChem CID 174131488) has the molecular formula C77H80BN3O and a molecular weight of 1074.32 g/mol. Its IUPAC name is 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine
• PubChem CID: 174131488
• Molecular Formula: C77H80BN3O
• Molecular Weight: 1074.32 g/mol
• Exact Mass: 1073.64
• IUPAC Name: 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-4)cc1
• InChI: InChI=1S/C77H80BN3O/c1-72(2,3)47-22-31-52(32-23-47)79(53-33-24-48(25-34-53)73(4,5)6)56-39-40-57-59-44-60-61-45-62-58-20-18-19-21-68(58)82-71(62)70-69(61)78(65-42-51(76(13,14)15)30-41-66(65)80(70)54-35-26-49(27-36-54)74(7,8)9)81(55-37-28-50(29-38-55)75(10,11)12)67(60)46-64(59)77(16,17)63(57)43-56/h18-46H,1-17H3
• InChIKey: SDGCSQWKLIFEDN-UHFFFAOYSA-N
• XLogP: 20.56
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.32
LogP ≤ 5	20.56
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 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine?

The IUPAC name of 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine (CID 174131488) is 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine.

What is the SMILES notation for 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine?

The canonical SMILES for 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-4)cc1.

What is the InChIKey of 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine?

The InChIKey is SDGCSQWKLIFEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H80BN3O/c1-72(2,3)47-22-31-52(32-23-47)79(53-33-24-48(25-34-53)73(4,5)6)56-39-40-57-59-44-60-61-45-62-58-20-18-19-21-68(58)82-71(62)70-69(61)78(65-42-51(76(13,14)15)30-41-66(65)80(70)54-35-26-49(27-36-54)74(7,8)9)81(55-37-28-50(29-38-55)75(10,11)12)67(60)46-64(59)77(16,17)63(57)43-56/h18-46H,1-17H3.

What are the key properties of 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine?

4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine has a molecular weight of 1074.32 g/mol, XLogP of 20.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N,N,8,34-tetrakis(4-tert-butylphenyl)-30,30-dimethyl-11-oxa-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.023,31.024,29]pentatriaconta-2(7),3,5,9,12,14,16,18,20(35),21(33),22,24(29),25,27,31-pentadecaen-27-amine is sourced from PubChem (CID 174131488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).