15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C84H56B2N4S2 — CID 164733004

About 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164733004) has the molecular formula C84H56B2N4S2 and a molecular weight of 1207.16 g/mol. Its IUPAC name is 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164733004
• Molecular Formula: C84H56B2N4S2
• Molecular Weight: 1207.16 g/mol
• Exact Mass: 1206.41
• IUPAC Name: 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5Sc5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3Sc3cc(N(c5ccccc5)c5c(-c6ccccc6)cccc5-c5ccccc5)cc(c32)N4c2ccccc2)cc1
• InChI: InChI=1S/C84H56B2N4S2/c1-8-29-57(30-9-1)66-43-22-25-48-73(66)90-75-56-74-71(55-72(75)86-70-47-24-27-50-79(70)91-80-53-64(51-77(90)83(80)86)87(60-35-14-4-15-36-60)61-37-16-5-17-38-61)85-69-46-23-26-49-78(69)92-81-54-65(52-76(82(81)85)89(74)63-41-20-7-21-42-63)88(62-39-18-6-19-40-62)84-67(58-31-10-2-11-32-58)44-28-45-68(84)59-33-12-3-13-34-59/h1-56H
• InChIKey: LYLMGKWEVATBJT-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.16
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	0
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 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164733004) is 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5Sc5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3Sc3cc(N(c5ccccc5)c5c(-c6ccccc6)cccc5-c5ccccc5)cc(c32)N4c2ccccc2)cc1.

What is the InChIKey of 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is LYLMGKWEVATBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56B2N4S2/c1-8-29-57(30-9-1)66-43-22-25-48-73(66)90-75-56-74-71(55-72(75)86-70-47-24-27-50-79(70)91-80-53-64(51-77(90)83(80)86)87(60-35-14-4-15-36-60)61-37-16-5-17-38-61)85-69-46-23-26-49-78(69)92-81-54-65(52-76(82(81)85)89(74)63-41-20-7-21-42-63)88(62-39-18-6-19-40-62)84-67(58-31-10-2-11-32-58)44-28-45-68(84)59-33-12-3-13-34-59/h1-56H.

What are the key properties of 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1207.16 g/mol, XLogP of 19.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N-(2,6-diphenylphenyl)-15-N,25-N,25-N,18-tetraphenyl-22-(2-phenylphenyl)-12,28-dithia-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164733004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).