N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine

C60H39BN4S2 — CID 155654384

About N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine

N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine (PubChem CID 155654384) has the molecular formula C60H39BN4S2 and a molecular weight of 890.95 g/mol. Its IUPAC name is N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine.

Molecular Properties

• Compound Name: N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine
• PubChem CID: 155654384
• Molecular Formula: C60H39BN4S2
• Molecular Weight: 890.95 g/mol
• Exact Mass: 890.27
• IUPAC Name: N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5sc6ccccc6c5cc2B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2ccccc2S4)cc1
• InChI: InChI=1S/C60H39BN4S2/c1-6-20-40(21-7-1)62(41-22-8-2-9-23-41)45-34-54-60-55(35-45)65(44-28-14-5-15-29-44)52-39-58-47(46-30-16-18-32-56(46)66-58)36-48(52)61(60)49-37-59-53(38-51(49)64(54)43-26-12-4-13-27-43)63(42-24-10-3-11-25-42)50-31-17-19-33-57(50)67-59/h1-39H
• InChIKey: XBWBIMSFQAMHIM-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.95
LogP ≤ 5	15.54
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 N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine?

The IUPAC name of N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine (CID 155654384) is N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine.

What is the SMILES notation for N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine?

The canonical SMILES for N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5sc6ccccc6c5cc2B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2ccccc2S4)cc1.

What is the InChIKey of N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine?

The InChIKey is XBWBIMSFQAMHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39BN4S2/c1-6-20-40(21-7-1)62(41-22-8-2-9-23-41)45-34-54-60-55(35-45)65(44-28-14-5-15-29-44)52-39-58-47(46-30-16-18-32-56(46)66-58)36-48(52)61(60)49-37-59-53(38-51(49)64(54)43-26-12-4-13-27-43)63(42-24-10-3-11-25-42)50-31-17-19-33-57(50)67-59/h1-39H.

What are the key properties of N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine?

N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine has a molecular weight of 890.95 g/mol, XLogP of 15.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine is sourced from PubChem (CID 155654384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).