(3'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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

C84H52BrF24NO2 — CID 70680486

About (3'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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 70680486) has the molecular formula C84H52BrF24NO2 and a molecular weight of 1643.20 g/mol. Its IUPAC name is (3'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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: 70680486
• Molecular Formula: C84H52BrF24NO2
• Molecular Weight: 1643.20 g/mol
• Exact Mass: 1641.28
• IUPAC Name: (3'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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: FC(F)(F)c1cc(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(-c3cc4ccccc4c4c3C[N+]3(Cc5c(-c6cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)c6)cc6ccccc6c5-4)C[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)C3)c2)cc(C(F)(F)F)c1.[Br-]
• InChI: InChI=1S/C84H52F24NO2.BrH/c85-77(86,87)59-25-53(26-60(35-59)78(88,89)90)49-19-50(54-27-61(79(91,92)93)36-62(28-54)80(94,95)96)22-57(21-49)69-33-47-15-7-9-17-67(47)75-71(69)39-109(41-73(110-43-45-11-3-1-4-12-45)74(42-109)111-44-46-13-5-2-6-14-46)40-72-70(34-48-16-8-10-18-68(48)76(72)75)58-23-51(55-29-63(81(97,98)99)37-64(30-55)82(100,101)102)20-52(24-58)56-31-65(83(103,104)105)38-66(32-56)84(106,107)108;/h1-38,73-74H,39-44H2;1H/q+1;/p-1/t73-,74-;/m0./s1
• InChIKey: ZSDGEDIZJILBCW-LFRHSNLHSA-M
• XLogP: 23.83
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1643.20
LogP ≤ 5	23.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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 70680486) is (3'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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 FC(F)(F)c1cc(-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(-c3cc4ccccc4c4c3C[N+]3(Cc5c(-c6cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)cc(-c7cc(C(F)(F)F)cc(C(F)(F)F)c7)c6)cc6ccccc6c5-4)C[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)C3)c2)cc(C(F)(F)F)c1.[Br-].

What is the InChIKey of (3'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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 ZSDGEDIZJILBCW-LFRHSNLHSA-M. The full InChI is InChI=1S/C84H52F24NO2.BrH/c85-77(86,87)59-25-53(26-60(35-59)78(88,89)90)49-19-50(54-27-61(79(91,92)93)36-62(28-54)80(94,95)96)22-57(21-49)69-33-47-15-7-9-17-67(47)75-71(69)39-109(41-73(110-43-45-11-3-1-4-12-45)74(42-109)111-44-46-13-5-2-6-14-46)40-72-70(34-48-16-8-10-18-68(48)76(72)75)58-23-51(55-29-63(81(97,98)99)37-64(30-55)82(100,101)102)20-52(24-58)56-31-65(83(103,104)105)38-66(32-56)84(106,107)108;/h1-38,73-74H,39-44H2;1H/q+1;/p-1/t73-,74-;/m0./s1.

What are the key properties of (3'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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 1643.20 g/mol, XLogP of 23.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3'S,4'S)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]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 70680486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).