5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene]

C74H71BiCl4N4O2 — CID 140849357

About 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene]

5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene] (PubChem CID 140849357) has the molecular formula C74H71BiCl4N4O2 and a molecular weight of 1399.20 g/mol. Its IUPAC name is 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene].

Molecular Properties

• Compound Name: 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene]
• PubChem CID: 140849357
• Molecular Formula: C74H71BiCl4N4O2
• Molecular Weight: 1399.20 g/mol
• Exact Mass: 1396.41
• IUPAC Name: 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene]
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3[Bi]35(Oc6c(Cl)c(Cl)c(Cl)c(Cl)c6O3)c3c2cc(C(C)(C)C)cc3N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(c25)N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C68H71N4.C6H2Cl4O2.Bi/c1-64(2,3)45-24-30-50(31-25-45)69-53-36-48(67(10,11)12)38-55(40-53)70(51-32-26-46(27-33-51)65(4,5)6)57-42-58(44-59(43-57)72-62-22-18-16-20-60(62)61-21-17-19-23-63(61)72)71(52-34-28-47(29-35-52)66(7,8)9)56-39-49(68(13,14)15)37-54(69)41-56;7-1-2(8)4(10)6(12)5(11)3(1)9;/h16-39,43-44H,1-15H3;11-12H;/q;;+2/p-2
• InChIKey: PMUFTRUBMHMQLS-UHFFFAOYSA-L
• XLogP: 21.12
• TPSA: 33.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1399.20
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene]?

The IUPAC name of 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene] (CID 140849357) is 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene].

What is the SMILES notation for 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene]?

The canonical SMILES for 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene] is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5ccccc54)cc4c3[Bi]35(Oc6c(Cl)c(Cl)c(Cl)c(Cl)c6O3)c3c2cc(C(C)(C)C)cc3N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc(c25)N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene]?

The InChIKey is PMUFTRUBMHMQLS-UHFFFAOYSA-L. The full InChI is InChI=1S/C68H71N4.C6H2Cl4O2.Bi/c1-64(2,3)45-24-30-50(31-25-45)69-53-36-48(67(10,11)12)38-55(40-53)70(51-32-26-46(27-33-51)65(4,5)6)57-42-58(44-59(43-57)72-62-22-18-16-20-60(62)61-21-17-19-23-63(61)72)71(52-34-28-47(29-35-52)66(7,8)9)56-39-49(68(13,14)15)37-54(69)41-56;7-1-2(8)4(10)6(12)5(11)3(1)9;/h16-39,43-44H,1-15H3;11-12H;/q;;+2/p-2.

What are the key properties of 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene]?

5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene] has a molecular weight of 1399.20 g/mol, XLogP of 21.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5',11'-ditert-butyl-8',14',22'-tris(4-tert-butylphenyl)-17'-carbazol-9-yl-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8,14,22-triaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene] is sourced from PubChem (CID 140849357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).