tetrabenzyl 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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

C120H78B2N2O8 — CID 170525404

About tetrabenzyl 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 170525404) has the molecular formula C120H78B2N2O8 and a molecular weight of 1697.57 g/mol. Its IUPAC name is tetrabenzyl 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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: 170525404
• Molecular Formula: C120H78B2N2O8
• Molecular Weight: 1697.57 g/mol
• Exact Mass: 1696.59
• IUPAC Name: tetrabenzyl 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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: O=C(OCc1ccccc1)c1ccc2c(c1)N(c1ccccc1)c1cc(C(=O)OCc3ccccc3)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cccc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C(=O)OCc3ccccc3)cc2N(c2ccccc2)c2cc(C(=O)OCc3ccccc3)cc-4c21
• InChI: InChI=1S/C120H78B2N2O8/c125-117(129-71-75-33-11-1-12-34-75)83-57-59-101-105(63-83)123(87-49-27-9-28-50-87)107-65-85(119(127)131-73-77-37-15-3-16-38-77)61-99-95-67-94(110-91(81-45-23-7-24-46-81)55-32-56-92(110)82-47-25-8-26-48-82)98-70-104-112-96(68-93(97-69-103(121(101)115(99)107)111(95)113(98)114(97)112)109-89(79-41-19-5-20-42-79)53-31-54-90(109)80-43-21-6-22-44-80)100-62-86(120(128)132-74-78-39-17-4-18-40-78)66-108-116(100)122(104)102-60-58-84(118(126)130-72-76-35-13-2-14-36-76)64-106(102)124(108)88-51-29-10-30-52-88/h1-70H,71-74H2
• InChIKey: DNMZLXOMUKTORE-UHFFFAOYSA-N
• XLogP: 24.57
• TPSA: 111.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1697.57
LogP ≤ 5	24.57
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 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 170525404) is tetrabenzyl 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 O=C(OCc1ccccc1)c1ccc2c(c1)N(c1ccccc1)c1cc(C(=O)OCc3ccccc3)cc3c1B2c1cc2c(-c4c(-c5ccccc5)cccc4-c4ccccc4)cc4c5c(cc6c(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc-3c1c6c25)B1c2ccc(C(=O)OCc3ccccc3)cc2N(c2ccccc2)c2cc(C(=O)OCc3ccccc3)cc-4c21.

What is the InChIKey of tetrabenzyl 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 DNMZLXOMUKTORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H78B2N2O8/c125-117(129-71-75-33-11-1-12-34-75)83-57-59-101-105(63-83)123(87-49-27-9-28-50-87)107-65-85(119(127)131-73-77-37-15-3-16-38-77)61-99-95-67-94(110-91(81-45-23-7-24-46-81)55-32-56-92(110)82-47-25-8-26-48-82)98-70-104-112-96(68-93(97-69-103(121(101)115(99)107)111(95)113(98)114(97)112)109-89(79-41-19-5-20-42-79)53-31-54-90(109)80-43-21-6-22-44-80)100-62-86(120(128)132-74-78-39-17-4-18-40-78)66-108-116(100)122(104)102-60-58-84(118(126)130-72-76-35-13-2-14-36-76)64-106(102)124(108)88-51-29-10-30-52-88/h1-70H,71-74H2.

What are the key properties of tetrabenzyl 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 1697.57 g/mol, XLogP of 24.57, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-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 170525404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).