33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine

C77H56BN3O — CID 174124261

About 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine

33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine (PubChem CID 174124261) has the molecular formula C77H56BN3O and a molecular weight of 1050.13 g/mol. Its IUPAC name is 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine.

Molecular Properties

• Compound Name: 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine
• PubChem CID: 174124261
• Molecular Formula: C77H56BN3O
• Molecular Weight: 1050.13 g/mol
• Exact Mass: 1049.45
• IUPAC Name: 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4cc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc(c43)-c3cc4oc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C77H56BN3O/c1-76(2,3)55-41-43-58(44-42-55)81-70-49-64-62-35-16-19-40-72(62)82-73(64)50-63(70)65-47-61(79(59-33-20-27-53(45-59)51-23-8-4-9-24-51)60-34-21-28-54(46-60)52-25-10-5-11-26-52)48-71-74(65)78(81)68-38-22-37-67-75(68)80(71)69-39-18-17-36-66(69)77(67,56-29-12-6-13-30-56)57-31-14-7-15-32-57/h4-50H,1-3H3
• InChIKey: MZDDICXKSSJXIF-UHFFFAOYSA-N
• XLogP: 19.09
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.13
LogP ≤ 5	19.09
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 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine?

The IUPAC name of 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine (CID 174124261) is 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine.

What is the SMILES notation for 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine?

The canonical SMILES for 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine is CC(C)(C)c1ccc(N2B3c4cccc5c4N(c4ccccc4C5(c4ccccc4)c4ccccc4)c4cc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc(c43)-c3cc4oc5ccccc5c4cc32)cc1.

What is the InChIKey of 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine?

The InChIKey is MZDDICXKSSJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H56BN3O/c1-76(2,3)55-41-43-58(44-42-55)81-70-49-64-62-35-16-19-40-72(62)82-73(64)50-63(70)65-47-61(79(59-33-20-27-53(45-59)51-23-8-4-9-24-51)60-34-21-28-54(46-60)52-25-10-5-11-26-52)48-71-74(65)78(81)68-38-22-37-67-75(68)80(71)69-39-18-17-36-66(69)77(67,56-29-12-6-13-30-56)57-31-14-7-15-32-57/h4-50H,1-3H3.

What are the key properties of 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine?

33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine has a molecular weight of 1050.13 g/mol, XLogP of 19.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 33-(4-tert-butylphenyl)-7,7-diphenyl-N,N-bis(3-phenylphenyl)-23-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.022,30.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,24,26,28,30-pentadecaen-17-amine is sourced from PubChem (CID 174124261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).