(3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide

C76H48BrF12NO2 — CID 70680492

About (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide

(3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide (PubChem CID 70680492) has the molecular formula C76H48BrF12NO2 and a molecular weight of 1315.10 g/mol. Its IUPAC name is (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide.

Molecular Properties

• Compound Name: (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide
• PubChem CID: 70680492
• Molecular Formula: C76H48BrF12NO2
• Molecular Weight: 1315.10 g/mol
• Exact Mass: 1313.27
• IUPAC Name: (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide
• SMILES: Fc1cc(-c2cc(-c3cc(F)c(F)c(F)c3)cc(-c3cc4ccccc4c4c3C[N+]3(Cc5c(-c6cc(-c7cc(F)c(F)c(F)c7)cc(-c7cc(F)c(F)c(F)c7)c6)cc6ccccc6c5-4)C[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3)c2)cc(F)c1F.[Br-]
• InChI: InChI=1S/C76H48F12NO2.BrH/c77-61-27-49(28-62(78)73(61)85)45-19-46(50-29-63(79)74(86)64(80)30-50)22-53(21-45)57-25-43-15-7-9-17-55(43)71-59(57)35-89(37-69(90-39-41-11-3-1-4-12-41)70(38-89)91-40-42-13-5-2-6-14-42)36-60-58(26-44-16-8-10-18-56(44)72(60)71)54-23-47(51-31-65(81)75(87)66(82)32-51)20-48(24-54)52-33-67(83)76(88)68(84)34-52;/h1-34,69-70H,35-40H2;1H/q+1;/p-1/t69-,70+
• InChIKey: IUENIGFSCFCJAP-ZDHJOXPASA-M
• XLogP: 17.35
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.10
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide?

The IUPAC name of (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide (CID 70680492) is (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide.

What is the SMILES notation for (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide?

The canonical SMILES for (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide is Fc1cc(-c2cc(-c3cc(F)c(F)c(F)c3)cc(-c3cc4ccccc4c4c3C[N+]3(Cc5c(-c6cc(-c7cc(F)c(F)c(F)c7)cc(-c7cc(F)c(F)c(F)c7)c6)cc6ccccc6c5-4)C[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3)c2)cc(F)c1F.[Br-].

What is the InChIKey of (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide?

The InChIKey is IUENIGFSCFCJAP-ZDHJOXPASA-M. The full InChI is InChI=1S/C76H48F12NO2.BrH/c77-61-27-49(28-62(78)73(61)85)45-19-46(50-29-63(79)74(86)64(80)30-50)22-53(21-45)57-25-43-15-7-9-17-55(43)71-59(57)35-89(37-69(90-39-41-11-3-1-4-12-41)70(38-89)91-40-42-13-5-2-6-14-42)36-60-58(26-44-16-8-10-18-56(44)72(60)71)54-23-47(51-31-65(81)75(87)66(82)32-51)20-48(24-54)52-33-67(83)76(88)68(84)34-52;/h1-34,69-70H,35-40H2;1H/q+1;/p-1/t69-,70+;.

What are the key properties of (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide?

(3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide has a molecular weight of 1315.10 g/mol, XLogP of 17.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4'S)-10,16-bis[3,5-bis(3,4,5-trifluorophenyl)phenyl]-3',4'-bis(phenylmethoxy)spiro[13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13,1'-azolidin-1-ium] bromide is sourced from PubChem (CID 70680492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).