34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene

C61H59BN2O2 — CID 174124626

About 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene

34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene (PubChem CID 174124626) has the molecular formula C61H59BN2O2 and a molecular weight of 862.97 g/mol. Its IUPAC name is 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene.

Molecular Properties

• Compound Name: 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene
• PubChem CID: 174124626
• Molecular Formula: C61H59BN2O2
• Molecular Weight: 862.97 g/mol
• Exact Mass: 862.47
• IUPAC Name: 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1oc4cc5c(cc4c1B3N(c1ccc(C(C)(C)C)cc1)c1c-2ccc2c1oc1ccccc12)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C61H59BN2O2/c1-36-31-45-42-26-27-43-41-19-15-16-20-51(41)65-56(43)55(42)64(40-24-21-38(22-25-40)58(2,3)4)62-53(45)50(32-36)63(49-28-23-39(59(5,6)7)33-44(49)37-17-13-12-14-18-37)57-54(62)46-34-47-48(35-52(46)66-57)61(10,11)30-29-60(47,8)9/h12-28,31-35H,29-30H2,1-11H3
• InChIKey: NUHBBZYBRMYQMH-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.97
LogP ≤ 5	15.96
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 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene?

The IUPAC name of 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene (CID 174124626) is 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene.

What is the SMILES notation for 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene?

The canonical SMILES for 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1oc4cc5c(cc4c1B3N(c1ccc(C(C)(C)C)cc1)c1c-2ccc2c1oc1ccccc12)C(C)(C)CCC5(C)C.

What is the InChIKey of 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene?

The InChIKey is NUHBBZYBRMYQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59BN2O2/c1-36-31-45-42-26-27-43-41-19-15-16-20-51(41)65-56(43)55(42)64(40-24-21-38(22-25-40)58(2,3)4)62-53(45)50(32-36)63(49-28-23-39(59(5,6)7)33-44(49)37-17-13-12-14-18-37)57-54(62)46-34-47-48(35-52(46)66-57)61(10,11)30-29-60(47,8)9/h12-28,31-35H,29-30H2,1-11H3.

What are the key properties of 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene?

34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene has a molecular weight of 862.97 g/mol, XLogP of 15.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 34-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-13,31-dioxa-15,34-diaza-1-boranonacyclo[18.14.1.02,14.03,12.05,10.016,35.021,33.024,32.025,30]pentatriaconta-2(14),3,5(10),11,16,18,20(35),21(33),22,24(32),25,27,29-tridecaene is sourced from PubChem (CID 174124626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).