18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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

C90H60B2N4S2 — CID 147217525

About 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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

18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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 147217525) has the molecular formula C90H60B2N4S2 and a molecular weight of 1283.26 g/mol. Its IUPAC name is 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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: 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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: 147217525
• Molecular Formula: C90H60B2N4S2
• Molecular Weight: 1283.26 g/mol
• Exact Mass: 1282.44
• IUPAC Name: 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c(c3)N(c3ccccc3)c3cc6c(cc3B5c3ccccc3S4)B3c4ccccc4Sc4cc(N(c5ccc(-c7ccccc7)cc5)c5ccc(-c7ccccc7)cc5)cc(c43)N6c3ccccc3)cc2)cc1
• InChI: InChI=1S/C90H60B2N4S2/c1-7-23-61(24-8-1)65-39-47-71(48-40-65)93(72-49-41-66(42-50-72)62-25-9-2-10-26-62)75-55-83-89-87(57-75)97-85-37-21-19-35-77(85)91(89)79-59-80-82(60-81(79)95(83)69-31-15-5-16-32-69)96(70-33-17-6-18-34-70)84-56-76(58-88-90(84)92(80)78-36-20-22-38-86(78)98-88)94(73-51-43-67(44-52-73)63-27-11-3-12-28-63)74-53-45-68(46-54-74)64-29-13-4-14-30-64/h1-60H
• InChIKey: CGKMOAZEXHQRBC-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 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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 147217525) is 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c(c3)N(c3ccccc3)c3cc6c(cc3B5c3ccccc3S4)B3c4ccccc4Sc4cc(N(c5ccc(-c7ccccc7)cc5)c5ccc(-c7ccccc7)cc5)cc(c43)N6c3ccccc3)cc2)cc1.

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

What are the key properties of 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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?

18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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 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 18,22-diphenyl-15-N,15-N,25-N,25-N-tetrakis(4-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 147217525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).