tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate

C114H98B2N2O8 — CID 170525471

About tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate

tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate (PubChem CID 170525471) has the molecular formula C114H98B2N2O8 and a molecular weight of 1645.67 g/mol. Its IUPAC name is tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate
• PubChem CID: 170525471
• Molecular Formula: C114H98B2N2O8
• Molecular Weight: 1645.67 g/mol
• Exact Mass: 1644.75
• IUPAC Name: tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate
• SMILES: CC(C)c1cc(C(C)C)c(-c2cc3c4c(cc5c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc6c7c(cc2c4c57)B2c4ccc(C(=O)OCc5ccccc5)cc4N(c4ccccc4)c4cc(C(=O)OCc5ccccc5)cc-6c42)B2c4ccc(C(=O)OCc5ccccc5)cc4N(c4ccccc4)c4cc(C(=O)OCc5ccccc5)cc-3c42)c(C(C)C)c1
• InChI: InChI=1S/C114H98B2N2O8/c1-65(2)77-47-83(67(5)6)103(84(48-77)68(7)8)87-57-89-93-51-79(113(121)125-63-73-35-23-15-24-36-73)55-101-109(93)116(96-46-44-76(112(120)124-62-72-33-21-14-22-34-72)54-100(96)117(101)81-39-27-17-28-40-81)98-60-92-88(104-85(69(9)10)49-78(66(3)4)50-86(104)70(11)12)58-90-94-52-80(114(122)126-64-74-37-25-16-26-38-74)56-102-110(94)115(97-59-91(87)107(105(89)98)108(92)106(90)97)95-45-43-75(111(119)123-61-71-31-19-13-20-32-71)53-99(95)118(102)82-41-29-18-30-42-82/h13-60,65-70H,61-64H2,1-12H3
• InChIKey: MZVDJFZHCYURHP-UHFFFAOYSA-N
• XLogP: 24.65
• TPSA: 111.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1645.67
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate?

The IUPAC name of tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate (CID 170525471) is tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate?

The canonical SMILES for tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate is CC(C)c1cc(C(C)C)c(-c2cc3c4c(cc5c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc6c7c(cc2c4c57)B2c4ccc(C(=O)OCc5ccccc5)cc4N(c4ccccc4)c4cc(C(=O)OCc5ccccc5)cc-6c42)B2c4ccc(C(=O)OCc5ccccc5)cc4N(c4ccccc4)c4cc(C(=O)OCc5ccccc5)cc-3c42)c(C(C)C)c1.

What is the InChIKey of tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate?

The InChIKey is MZVDJFZHCYURHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H98B2N2O8/c1-65(2)77-47-83(67(5)6)103(84(48-77)68(7)8)87-57-89-93-51-79(113(121)125-63-73-35-23-15-24-36-73)55-101-109(93)116(96-46-44-76(112(120)124-62-72-33-21-14-22-34-72)54-100(96)117(101)81-39-27-17-28-40-81)98-60-92-88(104-85(69(9)10)49-78(66(3)4)50-86(104)70(11)12)58-90-94-52-80(114(122)126-64-74-37-25-16-26-38-74)56-102-110(94)115(97-59-91(87)107(105(89)98)108(92)106(90)97)95-45-43-75(111(119)123-61-71-31-19-13-20-32-71)53-99(95)118(102)82-41-29-18-30-42-82/h13-60,65-70H,61-64H2,1-12H3.

What are the key properties of tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate?

tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate has a molecular weight of 1645.67 g/mol, XLogP of 24.65, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 12,31-diphenyl-20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,15,28,34-tetracarboxylate is sourced from PubChem (CID 170525471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).