8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine

C82H54B2N6O2 — CID 162423724

About 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine

8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine (PubChem CID 162423724) has the molecular formula C82H54B2N6O2 and a molecular weight of 1177.00 g/mol. Its IUPAC name is 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine.

Molecular Properties

• Compound Name: 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine
• PubChem CID: 162423724
• Molecular Formula: C82H54B2N6O2
• Molecular Weight: 1177.00 g/mol
• Exact Mass: 1176.45
• IUPAC Name: 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2oc5ccccc5c2B4c2cc4c(cc2N3c2ccccc2)B2c3c(cc(N(c5ccccc5)c5ccccc5)cc3N(c3ccccc3)c3oc5ccccc5c32)N4c2ccccc2)cc1
• InChI: InChI=1S/C82H54B2N6O2/c1-9-29-55(30-10-1)85(56-31-11-2-12-32-56)63-49-71-79-73(51-63)89(61-41-21-7-22-42-61)81-77(65-45-25-27-47-75(65)91-81)83(79)67-54-70-68(53-69(67)87(71)59-37-17-5-18-38-59)84-78-66-46-26-28-48-76(66)92-82(78)90(62-43-23-8-24-44-62)74-52-64(50-72(80(74)84)88(70)60-39-19-6-20-40-60)86(57-33-13-3-14-34-57)58-35-15-4-16-36-58/h1-54H
• InChIKey: LRDLLMJHOUWMPF-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 45.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.00
LogP ≤ 5	18.28
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 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine?

The IUPAC name of 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine (CID 162423724) is 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine.

What is the SMILES notation for 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine?

The canonical SMILES for 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2oc5ccccc5c2B4c2cc4c(cc2N3c2ccccc2)B2c3c(cc(N(c5ccccc5)c5ccccc5)cc3N(c3ccccc3)c3oc5ccccc5c32)N4c2ccccc2)cc1.

What is the InChIKey of 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine?

The InChIKey is LRDLLMJHOUWMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H54B2N6O2/c1-9-29-55(30-10-1)85(56-31-11-2-12-32-56)63-49-71-79-73(51-63)89(61-41-21-7-22-42-61)81-77(65-45-25-27-47-75(65)91-81)83(79)67-54-70-68(53-69(67)87(71)59-37-17-5-18-38-59)84-78-66-46-26-28-48-76(66)92-82(78)90(62-43-23-8-24-44-62)74-52-64(50-72(80(74)84)88(70)60-39-19-6-20-40-60)86(57-33-13-3-14-34-57)58-35-15-4-16-36-58/h1-54H.

What are the key properties of 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine?

8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine has a molecular weight of 1177.00 g/mol, XLogP of 18.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,8-N,28-N,28-N,5,11,25,31-octakis-phenyl-13,33-dioxa-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene-8,28-diamine is sourced from PubChem (CID 162423724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).