8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine

C90H59B2N7 — CID 167378171

About 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine

8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine (PubChem CID 167378171) has the molecular formula C90H59B2N7 and a molecular weight of 1260.14 g/mol. Its IUPAC name is 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine.

Molecular Properties

• Compound Name: 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine
• PubChem CID: 167378171
• Molecular Formula: C90H59B2N7
• Molecular Weight: 1260.14 g/mol
• Exact Mass: 1259.50
• IUPAC Name: 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)c2cccc3c4cc6c(cc4n5c23)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B6c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C90H59B2N7/c1-9-30-60(31-10-1)93(61-32-11-2-12-33-61)68-52-84-88-86(54-68)97(66-42-21-7-22-43-66)82-58-80-72(56-76(82)91(88)74-48-25-27-50-78(74)95(84)64-38-17-5-18-39-64)70-46-29-47-71-73-57-77-83(59-81(73)99(80)90(70)71)98(67-44-23-8-24-45-67)87-55-69(94(62-34-13-3-14-35-62)63-36-15-4-16-37-63)53-85-89(87)92(77)75-49-26-28-51-79(75)96(85)65-40-19-6-20-41-65/h1-59H
• InChIKey: KXSNHCKXHGODAR-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 23.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.14
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine?

The IUPAC name of 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine (CID 167378171) is 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine.

What is the SMILES notation for 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine?

The canonical SMILES for 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)c2cccc3c4cc6c(cc4n5c23)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B6c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine?

The InChIKey is KXSNHCKXHGODAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H59B2N7/c1-9-30-60(31-10-1)93(61-32-11-2-12-33-61)68-52-84-88-86(54-68)97(66-42-21-7-22-43-66)82-58-80-72(56-76(82)91(88)74-48-25-27-50-78(74)95(84)64-38-17-5-18-39-64)70-46-29-47-71-73-57-77-83(59-81(73)99(80)90(70)71)98(67-44-23-8-24-45-67)87-55-69(94(62-34-13-3-14-35-62)63-36-15-4-16-37-63)53-85-89(87)92(77)75-49-26-28-51-79(75)96(85)65-40-19-6-20-41-65/h1-59H.

What are the key properties of 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine?

8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine has a molecular weight of 1260.14 g/mol, XLogP of 19.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine is sourced from PubChem (CID 167378171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).