18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine

C90H58B2N6O2 — CID 147545152

About 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine

18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine (PubChem CID 147545152) has the molecular formula C90H58B2N6O2 and a molecular weight of 1277.12 g/mol. Its IUPAC name is 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine.

Molecular Properties

• Compound Name: 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine
• PubChem CID: 147545152
• Molecular Formula: C90H58B2N6O2
• Molecular Weight: 1277.12 g/mol
• Exact Mass: 1276.48
• IUPAC Name: 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)oc2c4c5c(cc23)N(c2ccccc2)c2cc3c(cc2B5c2ccccc2N4c2ccccc2)B2c4ccccc4N(c4ccccc4)c4c2c(cc2c4oc4cc(N(c5ccccc5)c5ccccc5)ccc42)N3c2ccccc2)cc1
• InChI: InChI=1S/C90H58B2N6O2/c1-9-29-59(30-10-1)93(60-31-11-2-12-32-60)67-49-51-69-71-55-81-85-87(89(71)99-83(69)53-67)97(65-41-21-7-22-42-65)77-47-27-25-45-73(77)91(85)75-57-76-80(58-79(75)95(81)63-37-17-5-18-38-63)96(64-39-19-6-20-40-64)82-56-72-70-52-50-68(94(61-33-13-3-14-34-61)62-35-15-4-16-36-62)54-84(70)100-90(72)88-86(82)92(76)74-46-26-28-48-78(74)98(88)66-43-23-8-24-44-66/h1-58H
• InChIKey: FPRIPPODMXZXMZ-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 45.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.12
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine?

The IUPAC name of 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine (CID 147545152) is 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine.

What is the SMILES notation for 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine?

The canonical SMILES for 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)oc2c4c5c(cc23)N(c2ccccc2)c2cc3c(cc2B5c2ccccc2N4c2ccccc2)B2c4ccccc4N(c4ccccc4)c4c2c(cc2c4oc4cc(N(c5ccccc5)c5ccccc5)ccc42)N3c2ccccc2)cc1.

What is the InChIKey of 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine?

The InChIKey is FPRIPPODMXZXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H58B2N6O2/c1-9-29-59(30-10-1)93(60-31-11-2-12-32-60)67-49-51-69-71-55-81-85-87(89(71)99-83(69)53-67)97(65-41-21-7-22-42-65)77-47-27-25-45-73(77)91(85)75-57-76-80(58-79(75)95(81)63-37-17-5-18-38-63)96(64-39-19-6-20-40-64)82-56-72-70-52-50-68(94(61-33-13-3-14-34-61)62-35-15-4-16-36-62)54-84(70)100-90(72)88-86(82)92(76)74-46-26-28-48-78(74)98(88)66-43-23-8-24-44-66/h1-58H.

What are the key properties of 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine?

18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine has a molecular weight of 1277.12 g/mol, XLogP of 20.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-N,18-N,36-N,36-N,12,25,29,42-octakis-phenyl-15,39-dioxa-12,25,29,42-tetraza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.016,21.032,40.033,38.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,16(21),17,19,22,24(50),26,30(49),31,33(38),34,36,40,43,45,47-henicosaene-18,36-diamine is sourced from PubChem (CID 147545152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).