3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole

C196H116N8O4S2 — CID 163657377

IUPAC3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole
SMILESc1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7c7ccccc7c6c5)ccc43)ccc12.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)ccc12.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)ccc12.c1ccc2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)oc5ccccc56)ccc43)ccc2c1
InChIInChI=1S/C54H32N2O.2C48H28N2OS.C46H28N2O/c1-2-13-39-37(11-1)38-12-3-4-14-40(38)46-31-35(23-25-41(39)46)55-49-18-8-5-15-42(49)47-29-33(21-27-51(47)55)34-22-28-52-48(30-34)43-16-6-9-19-50(43)56(52)36-24-26-45-44-17-7-10-20-53(44)57-54(45)32-36;1-5-15-40-32(10-1)38-26-29(20-24-42(38)49(40)31-22-23-35-34-12-3-7-18-45(34)51-46(35)28-31)30-21-25-43-39(27-30)33-11-2-6-16-41(33)50(43)44-17-9-14-37-36-13-4-8-19-47(36)52-48(37)44;1-5-13-41-33(9-1)38-25-29(17-22-43(38)49(41)31-20-24-48-40(27-31)37-12-4-8-16-47(37)52-48)30-18-23-44-39(26-30)34-10-2-6-14-42(34)50(44)32-19-21-36-35-11-3-7-15-45(35)51-46(36)28-32;1-2-10-30-25-33(20-17-29(30)9-1)47-41-14-6-3-11-35(41)39-26-31(18-23-43(39)47)32-19-24-44-40(27-32)36-12-4-7-15-42(36)48(44)34-21-22-38-37-13-5-8-16-45(37)49-46(38)28-34/h1-32H;2*1-28H;1-28H
InChIKeyIRKUNJHANGPHCU-UHFFFAOYSA-N
MW2711.27 g/mol
LogP55.14
Rot. Bonds12

About 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole

3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole (PubChem CID 163657377) has the molecular formula C196H116N8O4S2 and a molecular weight of 2711.27 g/mol. Its IUPAC name is 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole.

Molecular Properties

Compound Name3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole
PubChem CID163657377
Molecular FormulaC196H116N8O4S2
Molecular Weight2711.27 g/mol
Exact Mass2708.86
IUPAC Name3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole
SMILESc1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7c7ccccc7c6c5)ccc43)ccc12.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)ccc12.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)ccc12.c1ccc2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)oc5ccccc56)ccc43)ccc2c1
InChIInChI=1S/C54H32N2O.2C48H28N2OS.C46H28N2O/c1-2-13-39-37(11-1)38-12-3-4-14-40(38)46-31-35(23-25-41(39)46)55-49-18-8-5-15-42(49)47-29-33(21-27-51(47)55)34-22-28-52-48(30-34)43-16-6-9-19-50(43)56(52)36-24-26-45-44-17-7-10-20-53(44)57-54(45)32-36;1-5-15-40-32(10-1)38-26-29(20-24-42(38)49(40)31-22-23-35-34-12-3-7-18-45(34)51-46(35)28-31)30-21-25-43-39(27-30)33-11-2-6-16-41(33)50(43)44-17-9-14-37-36-13-4-8-19-47(36)52-48(37)44;1-5-13-41-33(9-1)38-25-29(17-22-43(38)49(41)31-20-24-48-40(27-31)37-12-4-8-16-47(37)52-48)30-18-23-44-39(26-30)34-10-2-6-14-42(34)50(44)32-19-21-36-35-11-3-7-15-45(35)51-46(36)28-32;1-2-10-30-25-33(20-17-29(30)9-1)47-41-14-6-3-11-35(41)39-26-31(18-23-43(39)47)32-19-24-44-40(27-32)36-12-4-7-15-42(36)48(44)34-21-22-38-37-13-5-8-16-45(37)49-46(38)28-34/h1-32H;2*1-28H;1-28H
InChIKeyIRKUNJHANGPHCU-UHFFFAOYSA-N
XLogP55.14
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002711.27
LogP ≤ 555.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole?
The IUPAC name of 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole (CID 163657377) is 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole.
What is the SMILES notation for 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole?
The canonical SMILES for 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole is c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7c7ccccc7c6c5)ccc43)ccc12.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)ccc43)ccc12.c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6c5sc5ccccc56)ccc43)ccc12.c1ccc2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c(c5)oc5ccccc56)ccc43)ccc2c1.
What is the InChIKey of 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole?
The InChIKey is IRKUNJHANGPHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2O.2C48H28N2OS.C46H28N2O/c1-2-13-39-37(11-1)38-12-3-4-14-40(38)46-31-35(23-25-41(39)46)55-49-18-8-5-15-42(49)47-29-33(21-27-51(47)55)34-22-28-52-48(30-34)43-16-6-9-19-50(43)56(52)36-24-26-45-44-17-7-10-20-53(44)57-54(45)32-36;1-5-15-40-32(10-1)38-26-29(20-24-42(38)49(40)31-22-23-35-34-12-3-7-18-45(34)51-46(35)28-31)30-21-25-43-39(27-30)33-11-2-6-16-41(33)50(43)44-17-9-14-37-36-13-4-8-19-47(36)52-48(37)44;1-5-13-41-33(9-1)38-25-29(17-22-43(38)49(41)31-20-24-48-40(27-31)37-12-4-8-16-47(37)52-48)30-18-23-44-39(26-30)34-10-2-6-14-42(34)50(44)32-19-21-36-35-11-3-7-15-45(35)51-46(36)28-32;1-2-10-30-25-33(20-17-29(30)9-1)47-41-14-6-3-11-35(41)39-26-31(18-23-43(39)47)32-19-24-44-40(27-32)36-12-4-7-15-42(36)48(44)34-21-22-38-37-13-5-8-16-45(37)49-46(38)28-34/h1-32H;2*1-28H;1-28H.
What are the key properties of 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole?
3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole has a molecular weight of 2711.27 g/mol, XLogP of 55.14, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-dibenzothiophen-4-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-naphthalen-2-ylcarbazole;3-(9-dibenzofuran-3-ylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole is sourced from PubChem (CID 163657377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).