2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione

C48H51BrF8N4O3 — CID 136983670

IUPAC2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione
SMILESC=c1c2/c(=N/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)c3c(=O)n(CCCCCCCC)c(=O)c4c(Br)c(Nc5cc(CF)cc(CF)c5)c(c(O)n1CCCCCCCC)c2c43
InChIInChI=1S/C48H51BrF8N4O3/c1-5-7-9-11-13-15-17-60-28(4)36-38-37-35(27(3)42(36)58-34-23-31(47(52,53)54)22-32(24-34)48(55,56)57)44(62)61(18-16-14-12-10-8-6-2)45(63)39(37)41(49)43(40(38)46(60)64)59-33-20-29(25-50)19-30(21-33)26-51/h19-24,59,64H,4-18,25-26H2,1-3H3/b58-42+
InChIKeyLOGUIFLAAQCPBW-AWJNRWJWSA-N
MW963.85 g/mol
LogP13.49
Rot. Bonds19

About 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione

2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione (PubChem CID 136983670) has the molecular formula C48H51BrF8N4O3 and a molecular weight of 963.85 g/mol. Its IUPAC name is 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione.

Molecular Properties

Compound Name2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione
PubChem CID136983670
Molecular FormulaC48H51BrF8N4O3
Molecular Weight963.85 g/mol
Exact Mass962.30
IUPAC Name2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione
SMILESC=c1c2/c(=N/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)c3c(=O)n(CCCCCCCC)c(=O)c4c(Br)c(Nc5cc(CF)cc(CF)c5)c(c(O)n1CCCCCCCC)c2c43
InChIInChI=1S/C48H51BrF8N4O3/c1-5-7-9-11-13-15-17-60-28(4)36-38-37-35(27(3)42(36)58-34-23-31(47(52,53)54)22-32(24-34)48(55,56)57)44(62)61(18-16-14-12-10-8-6-2)45(63)39(37)41(49)43(40(38)46(60)64)59-33-20-29(25-50)19-30(21-33)26-51/h19-24,59,64H,4-18,25-26H2,1-3H3/b58-42+
InChIKeyLOGUIFLAAQCPBW-AWJNRWJWSA-N
XLogP13.49
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.85
LogP ≤ 513.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione with MolForge

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Related Compounds

3-bromo-2-(3-tert-butylanilino)-10-(3-tert-butylphenyl)imino-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione
CID 136983668
3-(4-tert-butylanilino)-10-(4-tert-butylphenyl)imino-14-hydroxy-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione
CID 135485755
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
1-butyl-3-methyl-N-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 110501236
1-dodecyl-5-ethyl-6-hydroxy-4-methylpyridin-2-one
CID 57170518
2-[3,5-bis(trifluoromethyl)phenyl]-N-butyl-2-methylpropanamide
CID 102482272
N-[3,5-bis(trifluoromethyl)phenyl]-N',N'-dibutyloxamide
CID 108524560
5-(4-bromobenzoyl)-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118689
7,18-dibutyl-17,19-dihydroxy-11,26-bis(octylimino)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5(25),9,12,14,16,19,21,23-decaene-6,8-dione
CID 136744122
3-hexyl-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 110429811
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754
6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
CID 129303744

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione?
The IUPAC name of 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione (CID 136983670) is 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione.
What is the SMILES notation for 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione?
The canonical SMILES for 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione is C=c1c2/c(=N/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)c3c(=O)n(CCCCCCCC)c(=O)c4c(Br)c(Nc5cc(CF)cc(CF)c5)c(c(O)n1CCCCCCCC)c2c43.
What is the InChIKey of 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione?
The InChIKey is LOGUIFLAAQCPBW-AWJNRWJWSA-N. The full InChI is InChI=1S/C48H51BrF8N4O3/c1-5-7-9-11-13-15-17-60-28(4)36-38-37-35(27(3)42(36)58-34-23-31(47(52,53)54)22-32(24-34)48(55,56)57)44(62)61(18-16-14-12-10-8-6-2)45(63)39(37)41(49)43(40(38)46(60)64)59-33-20-29(25-50)19-30(21-33)26-51/h19-24,59,64H,4-18,25-26H2,1-3H3/b58-42+.
What are the key properties of 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione?
2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione has a molecular weight of 963.85 g/mol, XLogP of 13.49, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(fluoromethyl)anilino]-10-[3,5-bis(trifluoromethyl)phenyl]imino-3-bromo-14-hydroxy-9-methyl-12-methylidene-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7-dione is sourced from PubChem (CID 136983670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).