3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine

C42H35F3N6 — CID 129190567

IUPAC3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine
SMILESCC1C(Nc2ccccc2)Nc2ccccc2C1(C)C1c2ccc(-c3ccccc3C(F)(F)F)cc2N2c3nccnc3N(c3ccccc3)C12
InChIInChI=1S/C42H35F3N6/c1-26-37(48-28-13-5-3-6-14-28)49-34-20-12-11-19-33(34)41(26,2)36-31-22-21-27(30-17-9-10-18-32(30)42(43,44)45)25-35(31)51-39-38(46-23-24-47-39)50(40(36)51)29-15-7-4-8-16-29/h3-26,36-37,40,48-49H,1-2H3
InChIKeyRPPKCBRYJXHPQW-UHFFFAOYSA-N
MW680.78 g/mol
LogP10.33
Rot. Bonds5

About 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine

3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine (PubChem CID 129190567) has the molecular formula C42H35F3N6 and a molecular weight of 680.78 g/mol. Its IUPAC name is 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine.

Molecular Properties

Compound Name3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine
PubChem CID129190567
Molecular FormulaC42H35F3N6
Molecular Weight680.78 g/mol
Exact Mass680.29
IUPAC Name3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine
SMILESCC1C(Nc2ccccc2)Nc2ccccc2C1(C)C1c2ccc(-c3ccccc3C(F)(F)F)cc2N2c3nccnc3N(c3ccccc3)C12
InChIInChI=1S/C42H35F3N6/c1-26-37(48-28-13-5-3-6-14-28)49-34-20-12-11-19-33(34)41(26,2)36-31-22-21-27(30-17-9-10-18-32(30)42(43,44)45)25-35(31)51-39-38(46-23-24-47-39)50(40(36)51)29-15-7-4-8-16-29/h3-26,36-37,40,48-49H,1-2H3
InChIKeyRPPKCBRYJXHPQW-UHFFFAOYSA-N
XLogP10.33
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine with MolForge

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Related Compounds

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8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
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8,9-Diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
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8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123639121
8,8-Diethyl-7',12-diphenyl-2',4-bis[2-(trifluoromethyl)phenyl]spiro[1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene-10,6'-5,6a-dihydrobenzimidazolo[1,2-a]quinoline]
CID 123688514
8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
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8,8-Diethyl-12-phenyl-4-[2-(trifluoromethyl)phenyl]-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,9,13,15,17-heptaene
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21-Fluoro-32-(4-fluorophenyl)-1,18-dimethyl-17-methylidene-3-phenyl-3,5,8,10,25,27,30,32-octazaoctacyclo[16.15.0.02,10.04,9.011,16.019,24.025,33.026,31]tritriaconta-4,6,8,11,13,15,19(24),20,22,26,28,30-dodecaene
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1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine
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2,5-Dimethyl-19-phenyl-9-[2-(trifluoromethyl)phenyl]-12,14,17,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6(11),7,9,13,15,17-heptaene
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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine?
The IUPAC name of 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine (CID 129190567) is 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine.
What is the SMILES notation for 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine?
The canonical SMILES for 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine is CC1C(Nc2ccccc2)Nc2ccccc2C1(C)C1c2ccc(-c3ccccc3C(F)(F)F)cc2N2c3nccnc3N(c3ccccc3)C12.
What is the InChIKey of 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine?
The InChIKey is RPPKCBRYJXHPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3N6/c1-26-37(48-28-13-5-3-6-14-28)49-34-20-12-11-19-33(34)41(26,2)36-31-22-21-27(30-17-9-10-18-32(30)42(43,44)45)25-35(31)51-39-38(46-23-24-47-39)50(40(36)51)29-15-7-4-8-16-29/h3-26,36-37,40,48-49H,1-2H3.
What are the key properties of 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine?
3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine has a molecular weight of 680.78 g/mol, XLogP of 10.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-phenyl-4-[8-phenyl-14-[2-(trifluoromethyl)phenyl]-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaen-10-yl]-2,3-dihydro-1H-quinolin-2-amine is sourced from PubChem (CID 129190567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).