10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide

C85H63BrF24N2O — CID 70680531

IUPAC10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide
SMILESCOc1c(C(C)(C)C)cc(N2CC[N+]3(CC2)Cc2c(-c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc4ccccc4c2-c2c(c(-c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc4ccccc24)C3)cc1C(C)(C)C.[Br-]
InChIInChI=1S/C85H63F24N2O.BrH/c1-76(2,3)71-40-64(41-72(75(71)112-7)77(4,5)6)110-16-18-111(19-17-110)42-69-67(54-22-46(50-26-56(78(86,87)88)36-57(27-50)79(89,90)91)20-47(23-54)51-28-58(80(92,93)94)37-59(29-51)81(95,96)97)34-44-12-8-10-14-65(44)73(69)74-66-15-11-9-13-45(66)35-68(70(74)43-111)55-24-48(52-30-60(82(98,99)100)38-61(31-52)83(101,102)103)21-49(25-55)53-32-62(84(104,105)106)39-63(33-53)85(107,108)109;/h8-15,20-41H,16-19,42-43H2,1-7H3;1H/q+1;/p-1
InChIKeyLBRKSHDAYZDADP-UHFFFAOYSA-M
MW1664.31 g/mol
LogP24.77
Rot. Bonds8

About 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide

10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide (PubChem CID 70680531) has the molecular formula C85H63BrF24N2O and a molecular weight of 1664.31 g/mol. Its IUPAC name is 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide.

Molecular Properties

Compound Name10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide
PubChem CID70680531
Molecular FormulaC85H63BrF24N2O
Molecular Weight1664.31 g/mol
Exact Mass1662.37
IUPAC Name10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide
SMILESCOc1c(C(C)(C)C)cc(N2CC[N+]3(CC2)Cc2c(-c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc4ccccc4c2-c2c(c(-c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc4ccccc24)C3)cc1C(C)(C)C.[Br-]
InChIInChI=1S/C85H63F24N2O.BrH/c1-76(2,3)71-40-64(41-72(75(71)112-7)77(4,5)6)110-16-18-111(19-17-110)42-69-67(54-22-46(50-26-56(78(86,87)88)36-57(27-50)79(89,90)91)20-47(23-54)51-28-58(80(92,93)94)37-59(29-51)81(95,96)97)34-44-12-8-10-14-65(44)73(69)74-66-15-11-9-13-45(66)35-68(70(74)43-111)55-24-48(52-30-60(82(98,99)100)38-61(31-52)83(101,102)103)21-49(25-55)53-32-62(84(104,105)106)39-63(33-53)85(107,108)109;/h8-15,20-41H,16-19,42-43H2,1-7H3;1H/q+1;/p-1
InChIKeyLBRKSHDAYZDADP-UHFFFAOYSA-M
XLogP24.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001664.31
LogP ≤ 524.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide?
The IUPAC name of 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide (CID 70680531) is 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide.
What is the SMILES notation for 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide?
The canonical SMILES for 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide is COc1c(C(C)(C)C)cc(N2CC[N+]3(CC2)Cc2c(-c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc4ccccc4c2-c2c(c(-c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc4ccccc24)C3)cc1C(C)(C)C.[Br-].
What is the InChIKey of 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide?
The InChIKey is LBRKSHDAYZDADP-UHFFFAOYSA-M. The full InChI is InChI=1S/C85H63F24N2O.BrH/c1-76(2,3)71-40-64(41-72(75(71)112-7)77(4,5)6)110-16-18-111(19-17-110)42-69-67(54-22-46(50-26-56(78(86,87)88)36-57(27-50)79(89,90)91)20-47(23-54)51-28-58(80(92,93)94)37-59(29-51)81(95,96)97)34-44-12-8-10-14-65(44)73(69)74-66-15-11-9-13-45(66)35-68(70(74)43-111)55-24-48(52-30-60(82(98,99)100)38-61(31-52)83(101,102)103)21-49(25-55)53-32-62(84(104,105)106)39-63(33-53)85(107,108)109;/h8-15,20-41H,16-19,42-43H2,1-7H3;1H/q+1;/p-1.
What are the key properties of 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide?
10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide has a molecular weight of 1664.31 g/mol, XLogP of 24.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10',16'-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-4-(3,5-ditert-butyl-4-methoxyphenyl)spiro[1,4-diazinan-1-ium-1,13'-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] bromide is sourced from PubChem (CID 70680531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).