2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene

C88H70B4N2O2 — CID 163874857

About 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene

2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene (PubChem CID 163874857) has the molecular formula C88H70B4N2O2 and a molecular weight of 1230.79 g/mol. Its IUPAC name is 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene.

Molecular Properties

• Compound Name: 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene
• PubChem CID: 163874857
• Molecular Formula: C88H70B4N2O2
• Molecular Weight: 1230.79 g/mol
• Exact Mass: 1230.58
• IUPAC Name: 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene
• SMILES: COc1ccc2c(c1)N1c3ccccc3B(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc4c5c(c31)B2c1cc2c(cc1N5c1ccccc1B4c1c(-c3ccccc3)cccc1-c1ccccc1)Oc1ccccc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C88H70B4N2O2/c1-54(2)61-48-67(55(3)4)85(68(49-61)56(5)6)92-72-42-22-25-45-81(72)96-82-53-80-73(51-74(82)92)89-71-47-46-62(95-7)50-79(71)93-77-43-23-20-40-69(77)90(83-63(57-28-12-8-13-29-57)36-26-37-64(83)58-30-14-9-15-31-58)75-52-76-88(86(89)87(75)93)94(80)78-44-24-21-41-70(78)91(76)84-65(59-32-16-10-17-33-59)38-27-39-66(84)60-34-18-11-19-35-60/h8-56H,1-7H3
• InChIKey: UWWVZTHLLBWRNG-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1230.79
LogP ≤ 5	14.10
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 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene?

The IUPAC name of 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene (CID 163874857) is 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene.

What is the SMILES notation for 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene?

The canonical SMILES for 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene is COc1ccc2c(c1)N1c3ccccc3B(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc4c5c(c31)B2c1cc2c(cc1N5c1ccccc1B4c1c(-c3ccccc3)cccc1-c1ccccc1)Oc1ccccc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene?

The InChIKey is UWWVZTHLLBWRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H70B4N2O2/c1-54(2)61-48-67(55(3)4)85(68(49-61)56(5)6)92-72-42-22-25-45-81(72)96-82-53-80-73(51-74(82)92)89-71-47-46-62(95-7)50-79(71)93-77-43-23-20-40-69(77)90(83-63(57-28-12-8-13-29-57)36-26-37-64(83)58-30-14-9-15-31-58)75-52-76-88(86(89)87(75)93)94(80)78-44-24-21-41-70(78)91(76)84-65(59-32-16-10-17-33-59)38-27-39-66(84)60-34-18-11-19-35-60/h8-56H,1-7H3.

What are the key properties of 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene?

2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene has a molecular weight of 1230.79 g/mol, XLogP of 14.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,38-bis(2,6-diphenylphenyl)-28-methoxy-20-[2,4,6-tri(propan-2-yl)phenyl]-13-oxa-9,31-diaza-2,20,24,38-tetraboraundecacyclo[37.3.1.03,8.09,42.010,23.012,21.014,19.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5,7,10,12(21),14,16,18,22,25(30),26,28,32,34,36,39(43),40-octadecaene is sourced from PubChem (CID 163874857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).