12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine

C84H59B2N5S — CID 168780269

About 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine

12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine (PubChem CID 168780269) has the molecular formula C84H59B2N5S and a molecular weight of 1192.12 g/mol. Its IUPAC name is 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine.

Molecular Properties

• Compound Name: 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine
• PubChem CID: 168780269
• Molecular Formula: C84H59B2N5S
• Molecular Weight: 1192.12 g/mol
• Exact Mass: 1191.47
• IUPAC Name: 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine
• SMILES: c1ccc(Nc2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccccc2)c2cc4c(cc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2S3)cc1
• InChI: InChI=1S/C84H59B2N5S/c1-10-31-59(32-11-1)70-49-30-50-71(60-33-12-2-13-34-60)84(70)91-77-58-76-74(86-72-51-28-29-52-80(72)92-81-56-69(55-79(83(81)86)90(76)67-47-26-9-27-48-67)89(65-43-22-7-23-44-65)66-45-24-8-25-46-66)57-73(77)85(61-35-14-3-15-36-61)82-75(87-62-37-16-4-17-38-62)53-68(54-78(82)91)88(63-39-18-5-19-40-63)64-41-20-6-21-42-64/h1-58,87H
• InChIKey: LLGLDIFQPGCCCN-UHFFFAOYSA-N
• XLogP: 18.77
• TPSA: 24.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.12
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine?

The IUPAC name of 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine (CID 168780269) is 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine.

What is the SMILES notation for 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine?

The canonical SMILES for 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine is c1ccc(Nc2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccccc2)c2cc4c(cc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2S3)cc1.

What is the InChIKey of 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine?

The InChIKey is LLGLDIFQPGCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H59B2N5S/c1-10-31-59(32-11-1)70-49-30-50-71(60-33-12-2-13-34-60)84(70)91-77-58-76-74(86-72-51-28-29-52-80(72)92-81-56-69(55-79(83(81)86)90(76)67-47-26-9-27-48-67)89(65-43-22-7-23-44-65)66-45-24-8-25-46-66)57-73(77)85(61-35-14-3-15-36-61)82-75(87-62-37-16-4-17-38-62)53-68(54-78(82)91)88(63-39-18-5-19-40-63)64-41-20-6-21-42-64/h1-58,87H.

What are the key properties of 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine?

12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine has a molecular weight of 1192.12 g/mol, XLogP of 18.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,6-diphenylphenyl)-7-N,9-N,9-N,19-N,19-N,5,16-heptakis-phenyl-22-thia-12,16-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene-7,9,19-triamine is sourced from PubChem (CID 168780269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).