12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C90H60B2N4S2 — CID 164732936

About 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164732936) has the molecular formula C90H60B2N4S2 and a molecular weight of 1283.26 g/mol. Its IUPAC name is 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164732936
• Molecular Formula: C90H60B2N4S2
• Molecular Weight: 1283.26 g/mol
• Exact Mass: 1282.44
• IUPAC Name: 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4cc5c(cc4Sc4cc(N(c6ccccc6)c6ccccc6)cc2c43)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C90H60B2N4S2/c1-9-31-61(32-10-1)71-47-29-48-72(62-33-11-2-12-34-62)89(71)95-79-53-27-25-51-75(79)91-77-59-78-84(60-83(77)97-85-57-69(55-81(95)87(85)91)93(65-39-17-5-18-40-65)66-41-19-6-20-42-66)98-86-58-70(94(67-43-21-7-22-44-67)68-45-23-8-24-46-68)56-82-88(86)92(78)76-52-26-28-54-80(76)96(82)90-73(63-35-13-3-14-36-63)49-30-50-74(90)64-37-15-4-16-38-64/h1-60H
• InChIKey: QGYKARHTJGDMEW-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.26
LogP ≤ 5	20.82
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 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164732936) is 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2cccc(-c3ccccc3)c2N2c3ccccc3B3c4cc5c(cc4Sc4cc(N(c6ccccc6)c6ccccc6)cc2c43)Sc2cc(N(c3ccccc3)c3ccccc3)cc3c2B5c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is QGYKARHTJGDMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60B2N4S2/c1-9-31-61(32-10-1)71-47-29-48-72(62-33-11-2-12-34-62)89(71)95-79-53-27-25-51-75(79)91-77-59-78-84(60-83(77)97-85-57-69(55-81(95)87(85)91)93(65-39-17-5-18-40-65)66-41-19-6-20-42-66)98-86-58-70(94(67-43-21-7-22-44-67)68-45-23-8-24-46-68)56-82-88(86)92(78)76-52-26-28-54-80(76)96(82)90-73(63-35-13-3-14-36-63)49-30-50-74(90)64-37-15-4-16-38-64/h1-60H.

What are the key properties of 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1283.26 g/mol, XLogP of 20.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetraphenyl-18,22-dithia-12,28-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164732936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).