12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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

C94H98B2N2 — CID 170525441

About 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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

12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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 (PubChem CID 170525441) has the molecular formula C94H98B2N2 and a molecular weight of 1277.46 g/mol. Its IUPAC name is 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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.

Molecular Properties

• Compound Name: 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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
• PubChem CID: 170525441
• Molecular Formula: C94H98B2N2
• Molecular Weight: 1277.46 g/mol
• Exact Mass: 1276.79
• IUPAC Name: 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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
• 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(C)C)cc4N(c4ccccc4)c4cc(C(C)C)cc-6c42)B2c4ccc(C(C)C)cc4N(c4ccccc4)c4cc(C(C)C)cc-3c42)c(C(C)C)c1
• InChI: InChI=1S/C94H98B2N2/c1-49(2)59-31-33-79-83(41-59)97(65-27-23-21-24-28-65)85-43-63(53(9)10)39-77-73-45-72(88-69(57(17)18)37-62(52(7)8)38-70(88)58(19)20)76-48-82-90-74(78-40-64(54(11)12)44-86-94(78)96(82)80-34-32-60(50(3)4)42-84(80)98(86)66-29-25-22-26-30-66)46-71(75-47-81(95(79)93(77)85)89(73)91(76)92(75)90)87-67(55(13)14)35-61(51(5)6)36-68(87)56(15)16/h21-58H,1-20H3
• InChIKey: CFNPZKGVGUJCSN-UHFFFAOYSA-N
• XLogP: 23.71
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.46
LogP ≤ 5	23.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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?

The IUPAC name of 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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 (CID 170525441) is 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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.

What is the SMILES notation for 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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?

The canonical SMILES for 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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 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(C)C)cc4N(c4ccccc4)c4cc(C(C)C)cc-6c42)B2c4ccc(C(C)C)cc4N(c4ccccc4)c4cc(C(C)C)cc-3c42)c(C(C)C)c1.

What is the InChIKey of 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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?

The InChIKey is CFNPZKGVGUJCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H98B2N2/c1-49(2)59-31-33-79-83(41-59)97(65-27-23-21-24-28-65)85-43-63(53(9)10)39-77-73-45-72(88-69(57(17)18)37-62(52(7)8)38-70(88)58(19)20)76-48-82-90-74(78-40-64(54(11)12)44-86-94(78)96(82)80-34-32-60(50(3)4)42-84(80)98(86)66-29-25-22-26-30-66)46-71(75-47-81(95(79)93(77)85)89(73)91(76)92(75)90)87-67(55(13)14)35-61(51(5)6)36-68(87)56(15)16/h21-58H,1-20H3.

What are the key properties of 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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?

12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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 has a molecular weight of 1277.46 g/mol, XLogP of 23.71, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-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 is sourced from PubChem (CID 170525441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).