27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine

C90H54B2N6O2 — CID 156896424

About 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine

27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine (PubChem CID 156896424) has the molecular formula C90H54B2N6O2 and a molecular weight of 1273.09 g/mol. Its IUPAC name is 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine.

Molecular Properties

• Compound Name: 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine
• PubChem CID: 156896424
• Molecular Formula: C90H54B2N6O2
• Molecular Weight: 1273.09 g/mol
• Exact Mass: 1272.45
• IUPAC Name: 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4n2c4ccccc4c4c6oc7ccccc7c6cc-3c42)B2c3c(cc(N(c4ccccc4)c4ccccc4)cc3N5c3ccccc3)-c3cc4c5ccccc5oc4c4c5ccccc5n2c34)cc1
• InChI: InChI=1S/C90H54B2N6O2/c1-7-27-55(28-8-1)93(56-29-9-2-10-30-56)61-47-67-69-51-71-63-39-21-25-45-81(63)99-89(71)83-65-41-19-23-43-75(65)97(87(69)83)91-73-53-74-78(54-77(73)95(79(49-61)85(67)91)59-35-15-5-16-36-59)96(60-37-17-6-18-38-60)80-50-62(94(57-31-11-3-12-32-57)58-33-13-4-14-34-58)48-68-70-52-72-64-40-22-26-46-82(64)100-90(72)84-66-42-20-24-44-76(66)98(88(70)84)92(74)86(68)80/h1-54H
• InChIKey: FEIAHMBJNQKTAR-UHFFFAOYSA-N
• XLogP: 21.48
• TPSA: 49.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.09
LogP ≤ 5	21.48
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 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine?

The IUPAC name of 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine (CID 156896424) is 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine.

What is the SMILES notation for 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine?

The canonical SMILES for 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4n2c4ccccc4c4c6oc7ccccc7c6cc-3c42)B2c3c(cc(N(c4ccccc4)c4ccccc4)cc3N5c3ccccc3)-c3cc4c5ccccc5oc4c4c5ccccc5n2c34)cc1.

What is the InChIKey of 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine?

The InChIKey is FEIAHMBJNQKTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54B2N6O2/c1-7-27-55(28-8-1)93(56-29-9-2-10-30-56)61-47-67-69-51-71-63-39-21-25-45-81(63)99-89(71)83-65-41-19-23-43-75(65)97(87(69)83)91-73-53-74-78(54-77(73)95(79(49-61)85(67)91)59-35-15-5-16-36-59)96(60-37-17-6-18-38-60)80-50-62(94(57-31-11-3-12-32-57)58-33-13-4-14-34-58)48-68-70-52-72-64-40-22-26-46-82(64)100-90(72)84-66-42-20-24-44-76(66)98(88(70)84)92(74)86(68)80/h1-54H.

What are the key properties of 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine?

27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine has a molecular weight of 1273.09 g/mol, XLogP of 21.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 27-N,27-N,37-N,37-N,30,34-hexakis-phenyl-15,49-dioxa-6,30,34,58-tetraza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,13.140,51.02,33.04,31.07,12.014,22.016,21.039,59.042,50.043,48.052,57.024,62.029,61.058,60]dohexaconta-2(33),3,7,9,11,13,16,18,20,22,24(62),25(61),26,28,31,35,37,39(59),40(60),41,43,45,47,50,52,54,56-heptacosaene-27,37-diamine is sourced from PubChem (CID 156896424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).