(3'S,4'R)-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]

C76H48F12NO2+ — CID 70680498

IUPAC(3'S,4'R)-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]
SMILESFc1cc(-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
InChIInChI=1S/C76H48F12NO2/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/q+1/t69-,70+
InChIKeyBLVJSGBAQWOHEN-NNWGKPCOSA-N
MW1235.20 g/mol
LogP20.35
Rot. Bonds12

About (3'S,4'R)-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]

(3'S,4'R)-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] (PubChem CID 70680498) has the molecular formula C76H48F12NO2+ and a molecular weight of 1235.20 g/mol. Its IUPAC name is (3'S,4'R)-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].

Molecular Properties

Compound Name(3'S,4'R)-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]
PubChem CID70680498
Molecular FormulaC76H48F12NO2+
Molecular Weight1235.20 g/mol
Exact Mass1234.35
IUPAC Name(3'S,4'R)-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]
SMILESFc1cc(-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
InChIInChI=1S/C76H48F12NO2/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/q+1/t69-,70+
InChIKeyBLVJSGBAQWOHEN-NNWGKPCOSA-N
XLogP20.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.20
LogP ≤ 520.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3'S,4'R)-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] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3'S,4'R)-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]?
The IUPAC name of (3'S,4'R)-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] (CID 70680498) is (3'S,4'R)-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].
What is the SMILES notation for (3'S,4'R)-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]?
The canonical SMILES for (3'S,4'R)-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] 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.
What is the InChIKey of (3'S,4'R)-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]?
The InChIKey is BLVJSGBAQWOHEN-NNWGKPCOSA-N. The full InChI is InChI=1S/C76H48F12NO2/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/q+1/t69-,70+.
What are the key properties of (3'S,4'R)-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]?
(3'S,4'R)-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] has a molecular weight of 1235.20 g/mol, XLogP of 20.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'R)-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] is sourced from PubChem (CID 70680498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).