5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene]

C56H59BiCl4N2O3 — CID 140849467

About 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene]

5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene] (PubChem CID 140849467) has the molecular formula C56H59BiCl4N2O3 and a molecular weight of 1158.89 g/mol. Its IUPAC name is 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene].

Molecular Properties

• Compound Name: 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene]
• PubChem CID: 140849467
• Molecular Formula: C56H59BiCl4N2O3
• Molecular Weight: 1158.89 g/mol
• Exact Mass: 1156.31
• IUPAC Name: 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene]
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3[Bi]35(Oc6c(Cl)c(Cl)c(Cl)c(Cl)c6O3)c3c(cc(C(C)(C)C)cc3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc2c35)O4)cc1
• InChI: InChI=1S/C50H59N2O.C6H2Cl4O2.Bi/c1-46(2,3)33-16-20-38(21-17-33)51-40-24-35(48(7,8)9)25-41(30-40)52(39-22-18-34(19-23-39)47(4,5)6)43-27-37(50(13,14)15)29-45(32-43)53-44-28-36(49(10,11)12)26-42(51)31-44;7-1-2(8)4(10)6(12)5(11)3(1)9;/h16-29H,1-15H3;11-12H;/q;;+2/p-2
• InChIKey: YXMLPQIHPZRPPM-UHFFFAOYSA-L
• XLogP: 16.35
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1158.89
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene]?

The IUPAC name of 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene] (CID 140849467) is 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene].

What is the SMILES notation for 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene]?

The canonical SMILES for 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene] is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3[Bi]35(Oc6c(Cl)c(Cl)c(Cl)c(Cl)c6O3)c3c(cc(C(C)(C)C)cc3N(c3ccc(C(C)(C)C)cc3)c3cc(C(C)(C)C)cc2c35)O4)cc1.

What is the InChIKey of 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene]?

The InChIKey is YXMLPQIHPZRPPM-UHFFFAOYSA-L. The full InChI is InChI=1S/C50H59N2O.C6H2Cl4O2.Bi/c1-46(2,3)33-16-20-38(21-17-33)51-40-24-35(48(7,8)9)25-41(30-40)52(39-22-18-34(19-23-39)47(4,5)6)43-27-37(50(13,14)15)29-45(32-43)53-44-28-36(49(10,11)12)26-42(51)31-44;7-1-2(8)4(10)6(12)5(11)3(1)9;/h16-29H,1-15H3;11-12H;/q;;+2/p-2.

What are the key properties of 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene]?

5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene] has a molecular weight of 1158.89 g/mol, XLogP of 16.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5',11',17'-tritert-butyl-14',22'-bis(4-tert-butylphenyl)-4,5,6,7-tetrachlorospiro[1,3,2λ5-benzodioxabismole-2,1'-8-oxa-14,22-diaza-1λ5-bismahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene] is sourced from PubChem (CID 140849467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).