1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]

C61H61F3N4O — CID 165374851

IUPAC1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
SMILESCN1CN2c3cc(Oc4ccc5c6cc(C(F)(F)F)ccc6n(-c6ccccn6)c5c4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13
InChIInChI=1S/C61H61F3N4O/c1-56(2,3)36-28-42-43-29-37(57(4,5)6)31-47(59(10,11)12)54(43)60(53(42)46(30-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-18-16-17-45(60)55(49)67)69-38-21-23-40-41-27-35(61(62,63)64)20-25-48(41)68(50(40)32-38)52-19-14-15-26-65-52/h14-33H,34H2,1-13H3
InChIKeyWYGNOMZFLQDARL-UHFFFAOYSA-N
MW923.18 g/mol
LogP16.40
Rot. Bonds3

About 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]

1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] (PubChem CID 165374851) has the molecular formula C61H61F3N4O and a molecular weight of 923.18 g/mol. Its IUPAC name is 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene].

Molecular Properties

Compound Name1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
PubChem CID165374851
Molecular FormulaC61H61F3N4O
Molecular Weight923.18 g/mol
Exact Mass922.48
IUPAC Name1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
SMILESCN1CN2c3cc(Oc4ccc5c6cc(C(F)(F)F)ccc6n(-c6ccccn6)c5c4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13
InChIInChI=1S/C61H61F3N4O/c1-56(2,3)36-28-42-43-29-37(57(4,5)6)31-47(59(10,11)12)54(43)60(53(42)46(30-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-18-16-17-45(60)55(49)67)69-38-21-23-40-41-27-35(61(62,63)64)20-25-48(41)68(50(40)32-38)52-19-14-15-26-65-52/h14-33H,34H2,1-13H3
InChIKeyWYGNOMZFLQDARL-UHFFFAOYSA-N
XLogP16.40
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.18
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] with MolForge

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Related Compounds

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3-[4-[1-[3-[3-(3,5-dimethylphenyl)-2-methyl-5-(trifluoromethoxy)-2H-benzimidazol-1-yl]-4-methylphenyl]pyridin-1-ium-4-yl]-3,5-dimethylphenyl]-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine
CID 123481460
3-(3,5-dimethylphenyl)-2-methyl-1-(2-methylphenyl)-5-(trifluoromethoxy)-2H-benzimidazole;3-(3,5-dimethyl-4-pyridin-4-ylphenyl)-2-methyl-1-(2-methylphenyl)-2H-imidazo[4,5-b]pyrazine;ethane;(3Z)-penta-1,3-diene
CID 144782601
14-[3-(9-Phenylcarbazol-3-yl)carbazol-9-yl]-4-(trifluoromethyl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 146413718
5-[4-Fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
CID 155100396
10-(4-Fluorophenyl)-3'-[3-(2-spiro[14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]-10-ylquinolin-4-yl)phenyl]spiro[14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-fluorene]
CID 156227614
25-(4-Fluorophenyl)-4'-[3-[2-[4'-[7-(2-spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene]-25-ylquinazolin-4-yl)naphthalen-2-yl]spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene]-25-yl]quinolin-4-yl]phenyl]spiro[4-oxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3(12),5,7,9,13,15(24),16,18,20,22-undecaene-11,9'-fluorene]
CID 156227618
benzonitrile;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole;deuteriomethanone;dichloroplatinum;methane;platinum;trifluoromethanesulfonate
CID 157088785
2'-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]spiro[fluorene-9,9'-xanthene];2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2-phenyl-4-(4-pyridin-2-ylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;5-phenyl-2-spiro[fluorene-9,9'-xanthene]-2'-ylquinoxaline;9-[4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;2-spiro[fluorene-9,9'-xanthene]-2'-ylquinoxaline
CID 159450050
10-[2,6-Bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
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2-[3-[3-[3,5-Bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]?
The IUPAC name of 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] (CID 165374851) is 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene].
What is the SMILES notation for 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]?
The canonical SMILES for 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] is CN1CN2c3cc(Oc4ccc5c6cc(C(F)(F)F)ccc6n(-c6ccccn6)c5c4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13.
What is the InChIKey of 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]?
The InChIKey is WYGNOMZFLQDARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61F3N4O/c1-56(2,3)36-28-42-43-29-37(57(4,5)6)31-47(59(10,11)12)54(43)60(53(42)46(30-36)58(7,8)9)44-24-22-39(33-51(44)67-34-66(13)49-18-16-17-45(60)55(49)67)69-38-21-23-40-41-27-35(61(62,63)64)20-25-48(41)68(50(40)32-38)52-19-14-15-26-65-52/h14-33H,34H2,1-13H3.
What are the key properties of 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]?
1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] has a molecular weight of 923.18 g/mol, XLogP of 16.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',6',8'-tetratert-butyl-14-methyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] is sourced from PubChem (CID 165374851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).