4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine

C85H67BiCl4N4O3 — CID 140848892

About 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine

4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine (PubChem CID 140848892) has the molecular formula C85H67BiCl4N4O3 and a molecular weight of 1543.29 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine
• PubChem CID: 140848892
• Molecular Formula: C85H67BiCl4N4O3
• Molecular Weight: 1543.29 g/mol
• Exact Mass: 1540.38
• IUPAC Name: 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C(C)(C)c2c-3cc3c4c2Oc2c5c(cc6c2[Bi]42(Oc4c(Cl)c(Cl)c(Cl)c(Cl)c4O2)c2c(cc(C)cc2N6c2ccc(C)cc2)N3c2ccc(C)cc2)-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2C5(C)C)cc1
• InChI: InChI=1S/C79H67N4O.C6H2Cl4O2.Bi/c1-49-12-24-56(25-13-49)80(57-26-14-50(2)15-27-57)62-36-38-68-70-43-66-47-74(76(70)78(8,9)72(68)45-62)84-75-48-67(83(61-34-22-54(6)23-35-61)65-41-55(7)40-64(42-65)82(66)60-32-20-53(5)21-33-60)44-71-69-39-37-63(46-73(69)79(10,11)77(71)75)81(58-28-16-51(3)17-29-58)59-30-18-52(4)19-31-59;7-1-2(8)4(10)6(12)5(11)3(1)9;/h12-41,43-46H,1-11H3;11-12H;/q;;+2/p-2
• InChIKey: JUXNUYOKNJCSMW-UHFFFAOYSA-L
• XLogP: 23.57
• TPSA: 40.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1543.29
LogP ≤ 5	23.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine?

The IUPAC name of 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine (CID 140848892) is 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine.

What is the SMILES notation for 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine?

The canonical SMILES for 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C(C)(C)c2c-3cc3c4c2Oc2c5c(cc6c2[Bi]42(Oc4c(Cl)c(Cl)c(Cl)c(Cl)c4O2)c2c(cc(C)cc2N6c2ccc(C)cc2)N3c2ccc(C)cc2)-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2C5(C)C)cc1.

What is the InChIKey of 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine?

The InChIKey is JUXNUYOKNJCSMW-UHFFFAOYSA-L. The full InChI is InChI=1S/C79H67N4O.C6H2Cl4O2.Bi/c1-49-12-24-56(25-13-49)80(57-26-14-50(2)15-27-57)62-36-38-68-70-43-66-47-74(76(70)78(8,9)72(68)45-62)84-75-48-67(83(61-34-22-54(6)23-35-61)65-41-55(7)40-64(42-65)82(66)60-32-20-53(5)21-33-60)44-71-69-39-37-63(46-73(69)79(10,11)77(71)75)81(58-28-16-51(3)17-29-58)59-30-18-52(4)19-31-59;7-1-2(8)4(10)6(12)5(11)3(1)9;/h12-41,43-46H,1-11H3;11-12H;/q;;+2/p-2.

What are the key properties of 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine?

4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine has a molecular weight of 1543.29 g/mol, XLogP of 23.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-5',5',18',31',31'-pentamethyl-8-N',8-N',28-N',28-N',15',21'-hexakis(4-methylphenyl)spiro[1,3,2λ5-benzodioxabismole-2,1'-36-oxa-15,21-diaza-1λ5-bismadecacyclo[18.14.1.13,33.02,14.04,12.06,11.016,35.022,34.024,32.025,30]hexatriaconta-2(14),3,6(11),7,9,12,16,18,20(35),22(34),23,25(30),26,28,32-pentadecaene]-8',28'-diamine is sourced from PubChem (CID 140848892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).