9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C92H50F6N8O2 — CID 159322276

IUPAC9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESCc1cc(-n2c3cc4ccc5c6c(ccc(c46)c3c3cccnc32)cc2c5c3cccnc3n2-c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc2c(c1)oc1cc(-n3c4cc5ccc6c7c(ccc(c57)c4c4cccnc43)cc3c6c4cccnc4n3-c3ccc4c(c3)oc3ccccc34)ccc12
InChIInChI=1S/C50H26N4O2.C42H24F6N4/c1-3-11-41-31(7-1)33-19-15-29(25-43(33)55-41)53-39-23-27-13-18-36-46-28(14-17-35(45(27)46)47(39)37-9-5-21-51-49(37)53)24-40-48(36)38-10-6-22-52-50(38)54(40)30-16-20-34-32-8-2-4-12-42(32)56-44(34)26-30;1-21-13-25(41(43,44)45)19-27(15-21)51-33-17-23-7-10-30-36-24(8-9-29(35(23)36)37(33)31-5-3-11-49-39(31)51)18-34-38(30)32-6-4-12-50-40(32)52(34)28-16-22(2)14-26(20-28)42(46,47)48/h1-26H;3-20H,1-2H3
InChIKeyLDXLFLCIZLMWAM-UHFFFAOYSA-N
MW1413.45 g/mol
LogP25.59
Rot. Bonds4

About 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 159322276) has the molecular formula C92H50F6N8O2 and a molecular weight of 1413.45 g/mol. Its IUPAC name is 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

Compound Name9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
PubChem CID159322276
Molecular FormulaC92H50F6N8O2
Molecular Weight1413.45 g/mol
Exact Mass1412.40
IUPAC Name9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESCc1cc(-n2c3cc4ccc5c6c(ccc(c46)c3c3cccnc32)cc2c5c3cccnc3n2-c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc2c(c1)oc1cc(-n3c4cc5ccc6c7c(ccc(c57)c4c4cccnc43)cc3c6c4cccnc4n3-c3ccc4c(c3)oc3ccccc34)ccc12
InChIInChI=1S/C50H26N4O2.C42H24F6N4/c1-3-11-41-31(7-1)33-19-15-29(25-43(33)55-41)53-39-23-27-13-18-36-46-28(14-17-35(45(27)46)47(39)37-9-5-21-51-49(37)53)24-40-48(36)38-10-6-22-52-50(38)54(40)30-16-20-34-32-8-2-4-12-42(32)56-44(34)26-30;1-21-13-25(41(43,44)45)19-27(15-21)51-33-17-23-7-10-30-36-24(8-9-29(35(23)36)37(33)31-5-3-11-49-39(31)51)18-34-38(30)32-6-4-12-50-40(32)52(34)28-16-22(2)14-26(20-28)42(46,47)48/h1-26H;3-20H,1-2H3
InChIKeyLDXLFLCIZLMWAM-UHFFFAOYSA-N
XLogP25.59
TPSA97.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.45
LogP ≤ 525.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene with MolForge

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Related Compounds

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9-[7-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]pyrido[2,3-b]indole
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9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]pyrido[2,3-b]indole
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9-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]pyrido[2,3-b]indole
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9-dibenzofuran-3-yl-18-(3-methylphenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
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CID 169276047
6-[3-(9-dibenzofuran-3-ylcarbazol-3-yl)carbazol-9-yl]-9-phenylpyrido[2,3-b]indole;5-phenyl-8-[3-[3-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrido[3,2-b]indole;5-phenyl-8-[3-[9-(5-phenylpyrido[3,2-b]indol-8-yl)carbazol-3-yl]carbazol-9-yl]pyrido[3,2-b]indole;5-phenyl-8-[8-[5-(5-phenylpyrido[4,3-b]indol-8-yl)pyrido[4,3-b]indol-8-yl]pyrido[4,3-b]indol-5-yl]pyrido[4,3-b]indole
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9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole
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11-(10-phenyl-2,3,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),3,5,7,11(16),12,14-heptaen-13-yl)-[1]benzofuro[3,2-b]carbazole
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9-[2-[3-methyl-5-(trifluoromethyl)phenyl]-4-pyridinyl]carbazole
CID 58401260

Frequently Asked Questions

What is the IUPAC name of 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The IUPAC name of 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 159322276) is 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.
What is the SMILES notation for 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The canonical SMILES for 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is Cc1cc(-n2c3cc4ccc5c6c(ccc(c46)c3c3cccnc32)cc2c5c3cccnc3n2-c2cc(C)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc2c(c1)oc1cc(-n3c4cc5ccc6c7c(ccc(c57)c4c4cccnc43)cc3c6c4cccnc4n3-c3ccc4c(c3)oc3ccccc34)ccc12.
What is the InChIKey of 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The InChIKey is LDXLFLCIZLMWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4O2.C42H24F6N4/c1-3-11-41-31(7-1)33-19-15-29(25-43(33)55-41)53-39-23-27-13-18-36-46-28(14-17-35(45(27)46)47(39)37-9-5-21-51-49(37)53)24-40-48(36)38-10-6-22-52-50(38)54(40)30-16-20-34-32-8-2-4-12-42(32)56-44(34)26-30;1-21-13-25(41(43,44)45)19-27(15-21)51-33-17-23-7-10-30-36-24(8-9-29(35(23)36)37(33)31-5-3-11-49-39(31)51)18-34-38(30)32-6-4-12-50-40(32)52(34)28-16-22(2)14-26(20-28)42(46,47)48/h1-26H;3-20H,1-2H3.
What are the key properties of 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 1413.45 g/mol, XLogP of 25.59, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-di(dibenzofuran-3-yl)-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 159322276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).