12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole

C205H129N18OS2+ — CID 157221930

About 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole

12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 157221930) has the molecular formula C205H129N18OS2+ and a molecular weight of 2924.55 g/mol. Its IUPAC name is 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 157221930
• Molecular Formula: C205H129N18OS2+
• Molecular Weight: 2924.55 g/mol
• Exact Mass: 2922.00
• IUPAC Name: 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc(-n4c5ccc6ccccc6c5c5ccc6c7ccccc7sc6c54)nc3)ccc21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc5n6-c5ncncn5)ccc43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)n[n+](-n3c4ccccc4c4cc(-c5ccc6c(c5)c5cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc5n6-c5ccccc5)ccc43)n2)cc1.c1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n3-c1ccc(-c2cccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C62H40N7.C61H38N8.C42H28N2S.C40H23NOS/c1-5-17-41(18-6-1)61-63-62(42-19-7-2-8-20-42)65-69(64-61)68-59-28-16-14-26-50(59)52-38-46(32-36-60(52)68)45-31-35-58-54(40-45)53-39-44(30-34-57(53)67(58)48-23-11-4-12-24-48)43-29-33-56-51(37-43)49-25-13-15-27-55(49)66(56)47-21-9-3-10-22-47;1-4-14-39(15-5-1)52-36-53(40-16-6-2-7-17-40)66-61(65-52)69-55-23-13-11-21-47(55)49-33-42(25-29-57(49)69)44-27-31-59-51(35-44)50-34-43(26-30-58(50)68(59)60-63-37-62-38-64-60)41-24-28-56-48(32-41)46-20-10-12-22-54(46)67(56)45-18-8-3-9-19-45;1-42(2)34-13-7-5-11-29(34)33-23-26(15-20-35(33)42)27-17-22-38(43-24-27)44-36-21-16-25-9-3-4-10-28(25)39(36)32-19-18-31-30-12-6-8-14-37(30)45-41(31)40(32)44;1-2-9-26-21-34-31(20-25(26)8-1)32-23-39-33(29-10-4-6-15-38(29)43-39)22-35(32)41(34)27-18-16-24(17-19-27)28-12-7-14-37-40(28)30-11-3-5-13-36(30)42-37/h1-40H;1-38H;3-24H,1-2H3;1-23H/q+1
• InChIKey: XJUGLYCFAXYLIW-UHFFFAOYSA-N
• XLogP: 52.61
• TPSA: 172.47 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2924.55
LogP ≤ 5	52.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?

The IUPAC name of 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (CID 157221930) is 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.

What is the SMILES notation for 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?

The canonical SMILES for 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is CC1(C)c2ccccc2-c2cc(-c3ccc(-n4c5ccc6ccccc6c5c5ccc6c7ccccc7sc6c54)nc3)ccc21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc5n6-c5ncncn5)ccc43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)n[n+](-n3c4ccccc4c4cc(-c5ccc6c(c5)c5cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc5n6-c5ccccc5)ccc43)n2)cc1.c1ccc2cc3c(cc2c1)c1cc2sc4ccccc4c2cc1n3-c1ccc(-c2cccc3oc4ccccc4c23)cc1.

What is the InChIKey of 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?

The InChIKey is XJUGLYCFAXYLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N7.C61H38N8.C42H28N2S.C40H23NOS/c1-5-17-41(18-6-1)61-63-62(42-19-7-2-8-20-42)65-69(64-61)68-59-28-16-14-26-50(59)52-38-46(32-36-60(52)68)45-31-35-58-54(40-45)53-39-44(30-34-57(53)67(58)48-23-11-4-12-24-48)43-29-33-56-51(37-43)49-25-13-15-27-55(49)66(56)47-21-9-3-10-22-47;1-4-14-39(15-5-1)52-36-53(40-16-6-2-7-17-40)66-61(65-52)69-55-23-13-11-21-47(55)49-33-42(25-29-57(49)69)44-27-31-59-51(35-44)50-34-43(26-30-58(50)68(59)60-63-37-62-38-64-60)41-24-28-56-48(32-41)46-20-10-12-22-54(46)67(56)45-18-8-3-9-19-45;1-42(2)34-13-7-5-11-29(34)33-23-26(15-20-35(33)42)27-17-22-38(43-24-27)44-36-21-16-25-9-3-4-10-28(25)39(36)32-19-18-31-30-12-6-8-14-37(30)45-41(31)40(32)44;1-2-9-26-21-34-31(20-25(26)8-1)32-23-39-33(29-10-4-6-15-38(29)43-39)22-35(32)41(34)27-18-16-24(17-19-27)28-12-7-14-37-40(28)30-11-3-5-13-36(30)42-37/h1-40H;1-38H;3-24H,1-2H3;1-23H/q+1;;;.

What are the key properties of 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?

12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 2924.55 g/mol, XLogP of 52.61, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-dibenzofuran-1-ylphenyl)-22-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene;12-[5-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-6-(9-phenylcarbazol-3-yl)-9-(1,3,5-triazin-2-yl)carbazole;3-[9-(4,6-diphenyl-1,2,3,5-tetrazin-2-ium-2-yl)carbazol-3-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 157221930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).