21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene

C231H147N13O — CID 159429010

IUPAC21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene
SMILESc1ccc(-c2cccc(N3c4ccccc4N4c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5-c5ccccc5-c5cccc3c54)c2)cc1.c1ccc(-c2cccc(N3c4ccccc4N4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc5-c5ccccc5-c5cccc3c54)c2)cc1.c1ccc(-c2cccc(N3c4ccccc4N4c5ccc(-n6c(-c7ccccc7)nc7ccccc76)cc5-c5ccccc5-c5cccc3c54)c2)cc1.c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)-c4ccccc4-c4cccc6c4N5c4ccccc4N6c4ccc5oc6ccccc6c5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C66H43N3.C61H38N2.C55H34N4O.C49H32N4/c1-4-18-44(19-5-1)47-24-16-25-52(39-47)67-63-31-14-15-32-64(63)69-62-37-35-48(42-58(62)55-27-11-10-26-54(55)57-29-17-33-65(67)66(57)69)49-34-36-61-59(43-49)56-28-12-13-30-60(56)68(61)53-40-50(45-20-6-2-7-21-45)38-51(41-53)46-22-8-3-9-23-46;1-2-16-39(17-3-1)40-18-14-19-43(36-40)62-57-29-12-13-30-58(57)63-56-35-33-41(37-51(56)45-21-5-4-20-44(45)50-25-15-31-59(62)60(50)63)42-32-34-49-48-24-8-11-28-54(48)61(55(49)38-42)52-26-9-6-22-46(52)47-23-7-10-27-53(47)61;1-2-13-38(14-3-1)58-48-20-8-7-19-46(48)56-55(58)36-27-25-35(26-28-36)37-29-31-47-44(33-37)41-16-5-4-15-40(41)43-18-12-23-51-54(43)59(47)50-22-10-9-21-49(50)57(51)39-30-32-53-45(34-39)42-17-6-11-24-52(42)60-53;1-3-15-33(16-4-1)35-19-13-20-36(31-35)51-45-26-11-12-27-46(45)53-43-30-29-37(52-44-25-10-9-24-42(44)50-49(52)34-17-5-2-6-18-34)32-41(43)39-22-8-7-21-38(39)40-23-14-28-47(51)48(40)53/h1-43H;1-38H;1-34H;1-32H
InChIKeyLQSYMXLZEFRYCE-UHFFFAOYSA-N
MW3120.81 g/mol
LogP63.04
Rot. Bonds17

About 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene

21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene (PubChem CID 159429010) has the molecular formula C231H147N13O and a molecular weight of 3120.81 g/mol. Its IUPAC name is 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene.

Molecular Properties

Compound Name21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene
PubChem CID159429010
Molecular FormulaC231H147N13O
Molecular Weight3120.81 g/mol
Exact Mass3118.19
IUPAC Name21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene
SMILESc1ccc(-c2cccc(N3c4ccccc4N4c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5-c5ccccc5-c5cccc3c54)c2)cc1.c1ccc(-c2cccc(N3c4ccccc4N4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc5-c5ccccc5-c5cccc3c54)c2)cc1.c1ccc(-c2cccc(N3c4ccccc4N4c5ccc(-n6c(-c7ccccc7)nc7ccccc76)cc5-c5ccccc5-c5cccc3c54)c2)cc1.c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)-c4ccccc4-c4cccc6c4N5c4ccccc4N6c4ccc5oc6ccccc6c5c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C66H43N3.C61H38N2.C55H34N4O.C49H32N4/c1-4-18-44(19-5-1)47-24-16-25-52(39-47)67-63-31-14-15-32-64(63)69-62-37-35-48(42-58(62)55-27-11-10-26-54(55)57-29-17-33-65(67)66(57)69)49-34-36-61-59(43-49)56-28-12-13-30-60(56)68(61)53-40-50(45-20-6-2-7-21-45)38-51(41-53)46-22-8-3-9-23-46;1-2-16-39(17-3-1)40-18-14-19-43(36-40)62-57-29-12-13-30-58(57)63-56-35-33-41(37-51(56)45-21-5-4-20-44(45)50-25-15-31-59(62)60(50)63)42-32-34-49-48-24-8-11-28-54(48)61(55(49)38-42)52-26-9-6-22-46(52)47-23-7-10-27-53(47)61;1-2-13-38(14-3-1)58-48-20-8-7-19-46(48)56-55(58)36-27-25-35(26-28-36)37-29-31-47-44(33-37)41-16-5-4-15-40(41)43-18-12-23-51-54(43)59(47)50-22-10-9-21-49(50)57(51)39-30-32-53-45(34-39)42-17-6-11-24-52(42)60-53;1-3-15-33(16-4-1)35-19-13-20-36(31-35)51-45-26-11-12-27-46(45)53-43-30-29-37(52-44-25-10-9-24-42(44)50-49(52)34-17-5-2-6-18-34)32-41(43)39-22-8-7-21-38(39)40-23-14-28-47(51)48(40)53/h1-43H;1-38H;1-34H;1-32H
InChIKeyLQSYMXLZEFRYCE-UHFFFAOYSA-N
XLogP63.04
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003120.81
LogP ≤ 563.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene with MolForge

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Related Compounds

9-(4-dibenzofuran-2-ylphenyl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 118149535
9-[3-carbazol-9-yl-5-[3-(1-phenylbenzimidazol-2-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]carbazole
CID 58500843
1,2-diphenyl-5-spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylbenzimidazole
CID 134573613
3'-[5-(6-dibenzofuran-2-yl-2,10-diphenylanthracen-9-yl)-2-pyridinyl]-10-phenylspiro[acridine-9,9'-fluorene];1-phenyl-2-[4-[9-phenyl-10-[6-(9,9'-spirobi[fluorene]-2-yl)-3-pyridinyl]anthracen-2-yl]phenyl]benzimidazole
CID 158963773
9,9-dimethyl-10-[8-[4-(2-phenylbenzimidazol-1-yl)phenyl]dibenzofuran-2-yl]acridine
CID 71007109
methane;1-phenyl-2-(4-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)benzimidazole;1-phenyl-2-(4-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-ylphenyl)benzimidazole;2-phenyl-1-(4-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-3'-ylphenyl)benzimidazole
CID 159315421
3-carbazol-9-yl-9-[3-phenyl-5-(8-phenyldibenzofuran-2-yl)phenyl]carbazole;3-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6,9-diphenylcarbazole;3-dibenzofuran-2-yl-9-phenyl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-phenyl-3-[3-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]phenyl]carbazole
CID 159930551
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 121307195
5-(3'-dibenzofuran-2-ylspiro[acridine-9,9'-fluorene]-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;5-[3',6'-di(carbazol-9-yl)spiro[acridine-9,9'-fluorene]-10-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3'-(9-phenylcarbazol-3-yl)spiro[acridine-9,9'-fluorene]-10-yl]benzonitrile
CID 160740203
5-[6,9-bis(3,5-diphenylphenyl)carbazol-3-yl]-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole;5,5'-di(dibenzofuran-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole];5-[9-(2,4-dimethylphenyl)carbazol-3-yl]-7,7-dimethylindeno[2,1-b]carbazole;7,7-dimethyl-2-phenyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole;7,7-dimethyl-2-phenyl-5-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]indeno[2,1-b]carbazole;5-phenyl-5'-(9-phenylcarbazol-3-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 159694295
1-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole;1-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole;1-[3-[4-dibenzofuran-1-yl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole;1-[3-[4-dibenzofuran-4-yl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole;1-[3-[4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole;9-phenyl-3-[4-[4-[3-(2-phenylbenzimidazol-1-yl)phenyl]-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 159806293
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-9-[3-(3,5-diphenylphenyl)phenyl]-6-phenylcarbazole
CID 129265423

Frequently Asked Questions

What is the IUPAC name of 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene?
The IUPAC name of 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene (CID 159429010) is 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene.
What is the SMILES notation for 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene?
The canonical SMILES for 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene is c1ccc(-c2cccc(N3c4ccccc4N4c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5-c5ccccc5-c5cccc3c54)c2)cc1.c1ccc(-c2cccc(N3c4ccccc4N4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc5-c5ccccc5-c5cccc3c54)c2)cc1.c1ccc(-c2cccc(N3c4ccccc4N4c5ccc(-n6c(-c7ccccc7)nc7ccccc76)cc5-c5ccccc5-c5cccc3c54)c2)cc1.c1ccc(-n2c(-c3ccc(-c4ccc5c(c4)-c4ccccc4-c4cccc6c4N5c4ccccc4N6c4ccc5oc6ccccc6c5c4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene?
The InChIKey is LQSYMXLZEFRYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43N3.C61H38N2.C55H34N4O.C49H32N4/c1-4-18-44(19-5-1)47-24-16-25-52(39-47)67-63-31-14-15-32-64(63)69-62-37-35-48(42-58(62)55-27-11-10-26-54(55)57-29-17-33-65(67)66(57)69)49-34-36-61-59(43-49)56-28-12-13-30-60(56)68(61)53-40-50(45-20-6-2-7-21-45)38-51(41-53)46-22-8-3-9-23-46;1-2-16-39(17-3-1)40-18-14-19-43(36-40)62-57-29-12-13-30-58(57)63-56-35-33-41(37-51(56)45-21-5-4-20-44(45)50-25-15-31-59(62)60(50)63)42-32-34-49-48-24-8-11-28-54(48)61(55(49)38-42)52-26-9-6-22-46(52)47-23-7-10-27-53(47)61;1-2-13-38(14-3-1)58-48-20-8-7-19-46(48)56-55(58)36-27-25-35(26-28-36)37-29-31-47-44(33-37)41-16-5-4-15-40(41)43-18-12-23-51-54(43)59(47)50-22-10-9-21-49(50)57(51)39-30-32-53-45(34-39)42-17-6-11-24-52(42)60-53;1-3-15-33(16-4-1)35-19-13-20-36(31-35)51-45-26-11-12-27-46(45)53-43-30-29-37(52-44-25-10-9-24-42(44)50-49(52)34-17-5-2-6-18-34)32-41(43)39-22-8-7-21-38(39)40-23-14-28-47(51)48(40)53/h1-43H;1-38H;1-34H;1-32H.
What are the key properties of 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene?
21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene has a molecular weight of 3120.81 g/mol, XLogP of 63.04, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 21-dibenzofuran-2-yl-10-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-[9-(3,5-diphenylphenyl)carbazol-3-yl]-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;10-(2-phenylbenzimidazol-1-yl)-21-(3-phenylphenyl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene;21-(3-phenylphenyl)-10-(9,9'-spirobi[fluorene]-2-yl)-14,21-diazahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8(13),9,11,15,17,19,22,24-dodecaene is sourced from PubChem (CID 159429010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).