10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C153H116B4N6O8 — CID 157195584

About 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 157195584) has the molecular formula C153H116B4N6O8 and a molecular weight of 2209.89 g/mol. Its IUPAC name is 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 157195584
• Molecular Formula: C153H116B4N6O8
• Molecular Weight: 2209.89 g/mol
• Exact Mass: 2208.92
• IUPAC Name: 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)c1cc(C(C)C)c2c3c1Oc1cccc4c1B3c1c(cccc1N4c1ccccc1)O2.CC(C)c1cc2c3c(c1)Oc1cc(C(C)C)cc4c1B3c1c(cc(C(C)C)cc1N4c1ccccc1)O2.c1ccc(-c2cc3c4c(c2)Oc2cc(-c5ccccc5)cc5c2B4c2c(cc(-c4ccccc4)cc2N5c2ccccc2)O3)cc1.c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3c4c2Oc2cccc5c2B4c2c(cccc2N5c2ccccc2)O3)cc1
• InChI: InChI=1S/C48H32BN3O2.C42H26BNO2.C33H32BNO2.C30H26BNO2/c1-6-18-33(19-7-1)50(34-20-8-2-9-21-34)40-32-41(51(35-22-10-3-11-23-35)36-24-12-4-13-25-36)48-46-47(40)53-42-30-16-28-38-44(42)49(46)45-39(29-17-31-43(45)54-48)52(38)37-26-14-5-15-27-37;1-5-13-27(14-6-1)30-21-34-40-36(23-30)45-38-25-32(29-17-9-3-10-18-29)26-39-42(38)43(40)41-35(44(34)33-19-11-4-12-20-33)22-31(24-37(41)46-39)28-15-7-2-8-16-28;1-18(2)21-12-25-31-27(14-21)36-29-16-23(20(5)6)17-30-33(29)34(31)32-26(35(25)24-10-8-7-9-11-24)13-22(19(3)4)15-28(32)37-30;1-17(2)20-16-21(18(3)4)30-28-29(20)33-24-14-8-12-22-26(24)31(28)27-23(13-9-15-25(27)34-30)32(22)19-10-6-5-7-11-19/h1-32H;1-26H;7-20H,1-6H3;5-18H,1-4H3
• InChIKey: AQFDDFPUAQRRQV-UHFFFAOYSA-N
• XLogP: 34.35
• TPSA: 93.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2209.89
LogP ≤ 5	34.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 157195584) is 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)c1cc(C(C)C)c2c3c1Oc1cccc4c1B3c1c(cccc1N4c1ccccc1)O2.CC(C)c1cc2c3c(c1)Oc1cc(C(C)C)cc4c1B3c1c(cc(C(C)C)cc1N4c1ccccc1)O2.c1ccc(-c2cc3c4c(c2)Oc2cc(-c5ccccc5)cc5c2B4c2c(cc(-c4ccccc4)cc2N5c2ccccc2)O3)cc1.c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3c4c2Oc2cccc5c2B4c2c(cccc2N5c2ccccc2)O3)cc1.

What is the InChIKey of 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is AQFDDFPUAQRRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32BN3O2.C42H26BNO2.C33H32BNO2.C30H26BNO2/c1-6-18-33(19-7-1)50(34-20-8-2-9-21-34)40-32-41(51(35-22-10-3-11-23-35)36-24-12-4-13-25-36)48-46-47(40)53-42-30-16-28-38-44(42)49(46)45-39(29-17-31-43(45)54-48)52(38)37-26-14-5-15-27-37;1-5-13-27(14-6-1)30-21-34-40-36(23-30)45-38-25-32(29-17-9-3-10-18-29)26-39-42(38)43(40)41-35(44(34)33-19-11-4-12-20-33)22-31(24-37(41)46-39)28-15-7-2-8-16-28;1-18(2)21-12-25-31-27(14-21)36-29-16-23(20(5)6)17-30-33(29)34(31)32-26(35(25)24-10-8-7-9-11-24)13-22(19(3)4)15-28(32)37-30;1-17(2)20-16-21(18(3)4)30-28-29(20)33-24-14-8-12-22-26(24)31(28)27-23(13-9-15-25(27)34-30)32(22)19-10-6-5-7-11-19/h1-32H;1-26H;7-20H,1-6H3;5-18H,1-4H3.

What are the key properties of 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 2209.89 g/mol, XLogP of 34.35, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-N,10-N,12-N,12-N,22-pentakis-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-10,12-diamine;22-phenyl-10,12-di(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;22-phenyl-5,11,17-tri(propan-2-yl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene;5,11,17,22-tetraphenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 157195584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).