5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene

C96H60B4N6O2 — CID 163676006

About 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene

5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene (PubChem CID 163676006) has the molecular formula C96H60B4N6O2 and a molecular weight of 1372.82 g/mol. Its IUPAC name is 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene.

Molecular Properties

• Compound Name: 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene
• PubChem CID: 163676006
• Molecular Formula: C96H60B4N6O2
• Molecular Weight: 1372.82 g/mol
• Exact Mass: 1372.51
• IUPAC Name: 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc4c5c6c2B3c2ccccc2N6c2ccccc2B5c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4c2cc2c5c4-n4c6c(cccc6c6cccc3c64)B5c3ccccc3O2)cc1
• InChI: InChI=1S/C60H40B2N4O.C36H20B2N2O/c1-6-20-41(21-7-1)63(42-22-8-2-9-23-42)46-34-36-50-54(38-46)65(45-28-14-5-15-29-45)55-40-57-59-60-58(55)61(50)48-30-16-18-32-52(48)66(60)53-33-19-17-31-49(53)62(59)51-37-35-47(39-56(51)67-57)64(43-24-10-3-11-25-43)44-26-12-4-13-27-44;1-2-10-21(11-3-1)39-28-18-6-4-14-24(28)37-26-16-8-12-22-23-13-9-17-27-35(23)40(34(22)26)36-32(37)29(39)20-31-33(36)38(27)25-15-5-7-19-30(25)41-31/h1-40H;1-20H
• InChIKey: JGTIDZOKEASHER-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 39.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1372.82
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

The IUPAC name of 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene (CID 163676006) is 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene.

What is the SMILES notation for 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

The canonical SMILES for 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene is c1ccc(N(c2ccccc2)c2ccc3c(c2)Oc2cc4c5c6c2B3c2ccccc2N6c2ccccc2B5c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4c2cc2c5c4-n4c6c(cccc6c6cccc3c64)B5c3ccccc3O2)cc1.

What is the InChIKey of 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

The InChIKey is JGTIDZOKEASHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40B2N4O.C36H20B2N2O/c1-6-20-41(21-7-1)63(42-22-8-2-9-23-42)46-34-36-50-54(38-46)65(45-28-14-5-15-29-45)55-40-57-59-60-58(55)61(50)48-30-16-18-32-52(48)66(60)53-33-19-17-31-49(53)62(59)51-37-35-47(39-56(51)67-57)64(43-24-10-3-11-25-43)44-26-12-4-13-27-44;1-2-10-21(11-3-1)39-28-18-6-4-14-24(28)37-26-16-8-12-22-23-13-9-17-27-35(23)40(34(22)26)36-32(37)29(39)20-31-33(36)38(27)25-15-5-7-19-30(25)41-31/h1-40H;1-20H.

What are the key properties of 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene?

5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene has a molecular weight of 1372.82 g/mol, XLogP of 15.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,27-N,27-N,30-pentakis-phenyl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31(35),32-pentadecaene-5,27-diamine;30-phenyl-2-oxa-16,30-diaza-9,23-diboradecacyclo[29.3.1.03,8.09,34.010,15.014,18.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10(15),11,13,17(22),18,20,24,26,28,31(35),32-pentadecaene is sourced from PubChem (CID 163676006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).