15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine

C112H104B2N4 — CID 170525378

About 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine

15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine (PubChem CID 170525378) has the molecular formula C112H104B2N4 and a molecular weight of 1527.72 g/mol. Its IUPAC name is 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine
• PubChem CID: 170525378
• Molecular Formula: C112H104B2N4
• Molecular Weight: 1527.72 g/mol
• Exact Mass: 1526.84
• IUPAC Name: 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c(-c2cc3c4c(cc5c(-c6c(C(C)(C)C)cc(C(C)(C)C)cc6C(C)(C)C)cc6c7c(cc2c4c57)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc-6c42)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc-3c42)c(C(C)(C)C)c1
• InChI: InChI=1S/C112H104B2N4/c1-107(2,3)69-57-87(109(7,8)9)99(88(58-69)110(10,11)12)79-65-81-85-61-77(115(71-41-25-19-26-42-71)72-43-27-20-28-44-72)63-97-105(85)114(92-54-38-40-56-96(92)117(97)75-49-33-23-34-50-75)94-68-84-80(100-89(111(13,14)15)59-70(108(4,5)6)60-90(100)112(16,17)18)66-82-86-62-78(116(73-45-29-21-30-46-73)74-47-31-22-32-48-74)64-98-106(86)113(93-67-83(79)103(101(81)94)104(84)102(82)93)91-53-37-39-55-95(91)118(98)76-51-35-24-36-52-76/h19-68H,1-18H3
• InChIKey: YQYSJJOJUOJXLC-UHFFFAOYSA-N
• XLogP: 27.20
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1527.72
LogP ≤ 5	27.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine?

The IUPAC name of 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine (CID 170525378) is 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine.

What is the SMILES notation for 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine?

The canonical SMILES for 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine is CC(C)(C)c1cc(C(C)(C)C)c(-c2cc3c4c(cc5c(-c6c(C(C)(C)C)cc(C(C)(C)C)cc6C(C)(C)C)cc6c7c(cc2c4c57)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc-6c42)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc-3c42)c(C(C)(C)C)c1.

What is the InChIKey of 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine?

The InChIKey is YQYSJJOJUOJXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H104B2N4/c1-107(2,3)69-57-87(109(7,8)9)99(88(58-69)110(10,11)12)79-65-81-85-61-77(115(71-41-25-19-26-42-71)72-43-27-20-28-44-72)63-97-105(85)114(92-54-38-40-56-96(92)117(97)75-49-33-23-34-50-75)94-68-84-80(100-89(111(13,14)15)59-70(108(4,5)6)60-90(100)112(16,17)18)66-82-86-62-78(116(73-45-29-21-30-46-73)74-47-31-22-32-48-74)64-98-106(86)113(93-67-83(79)103(101(81)94)104(84)102(82)93)91-53-37-39-55-95(91)118(98)76-51-35-24-36-52-76/h19-68H,1-18H3.

What are the key properties of 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine?

15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine has a molecular weight of 1527.72 g/mol, XLogP of 27.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-tritert-butylphenyl)-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),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-diamine is sourced from PubChem (CID 170525378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).