22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C90H60B2N4S2 — CID 164832732

About 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164832732) has the molecular formula C90H60B2N4S2 and a molecular weight of 1283.26 g/mol. Its IUPAC name is 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164832732
• Molecular Formula: C90H60B2N4S2
• Molecular Weight: 1283.26 g/mol
• Exact Mass: 1282.44
• IUPAC Name: 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c(c3)Sc3cc6c(cc3B5c3ccccc3S4)B3c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c43)N6c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C90H60B2N4S2/c1-8-27-61(28-9-1)63-47-51-70(52-48-63)94(71-53-49-64(50-54-71)62-29-10-2-11-30-62)73-57-86-89-87(58-73)98-85-60-81-78(59-79(85)92(89)77-44-23-25-46-84(77)97-86)91-76-43-22-24-45-80(76)95(69-39-20-7-21-40-69)82-55-72(93(67-35-16-5-17-36-67)68-37-18-6-19-38-68)56-83(88(82)91)96(81)90-74(65-31-12-3-13-32-65)41-26-42-75(90)66-33-14-4-15-34-66/h1-60H
• InChIKey: SKVHERRUPRYDJF-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 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164832732) is 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c(c3)Sc3cc6c(cc3B5c3ccccc3S4)B3c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c43)N6c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1.

What is the InChIKey of 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

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

What are the key properties of 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(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 22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164832732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).