12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole

C61H35NOS — CID 134530272

IUPAC12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3cc4c5ccccc5oc4c4c3c3ccccc3n4-c3ccc(-c4cccc5c4sc4ccccc45)cc3)ccc21
InChIInChI=1S/C61H35NOS/c1-7-22-50-40(14-1)41-15-2-8-23-51(41)61(50)52-24-9-3-16-42(52)48-34-37(30-33-53(48)61)47-35-49-43-17-5-11-26-55(43)63-59(49)58-57(47)46-19-4-10-25-54(46)62(58)38-31-28-36(29-32-38)39-20-13-21-45-44-18-6-12-27-56(44)64-60(39)45/h1-35H
InChIKeyBWEYKJDWVMFBSJ-UHFFFAOYSA-N
MW830.02 g/mol
LogP16.73
Rot. Bonds3

About 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole

12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 134530272) has the molecular formula C61H35NOS and a molecular weight of 830.02 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole
PubChem CID134530272
Molecular FormulaC61H35NOS
Molecular Weight830.02 g/mol
Exact Mass829.24
IUPAC Name12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3cc4c5ccccc5oc4c4c3c3ccccc3n4-c3ccc(-c4cccc5c4sc4ccccc45)cc3)ccc21
InChIInChI=1S/C61H35NOS/c1-7-22-50-40(14-1)41-15-2-8-23-51(41)61(50)52-24-9-3-16-42(52)48-34-37(30-33-53(48)61)47-35-49-43-17-5-11-26-55(43)63-59(49)58-57(47)46-19-4-10-25-54(46)62(58)38-31-28-36(29-32-38)39-20-13-21-45-44-18-6-12-27-56(44)64-60(39)45/h1-35H
InChIKeyBWEYKJDWVMFBSJ-UHFFFAOYSA-N
XLogP16.73
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.02
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2'-dibenzothiophen-4-yl-9,9'-spirobi[fluorene]-2-yl)dibenzofuran
CID 59133493
12-(3-dibenzothiophen-4-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-2-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-4-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 158720020
4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 118892112
21-[3-(4-carbazol-9-ylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene];21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene];21-(3-dibenzothiophen-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 158522955
5-[3-(4-dibenzofuran-4-ylphenyl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole;5-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-3-phenylindeno[2,1-b]carbazole;5-(4-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-3-phenylindeno[2,1-b]carbazole
CID 159212687
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163773711
9-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]carbazole
CID 170348325
2-dibenzofuran-4-yl-7-(4-dibenzothiophen-4-ylphenyl)-5-phenylindolo[2,3-b]carbazole
CID 126579968
11-(4-dibenzofuran-1-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzofuran-2-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzofuran-4-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzothiophen-1-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzothiophen-4-ylphenyl)-5-phenylindolo[3,2-b]carbazole;11-[4-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 161290833
4-[5-(9,9-dimethylfluoren-2-yl)-[1]benzofuro[2,3-a]carbazol-12-yl]-N,N-diphenylaniline
CID 134252341
24-dibenzothiophen-4-yl-21-phenyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 118200890
9-(6-carbazol-9-yl-9,9'-spirobi[fluorene]-3-yl)carbazole;9-(9,9'-spirobi[fluorene]-3-yl)carbazole;2-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran;2-(9,9'-spirobi[fluorene]-3-yl)dibenzothiophene
CID 158488160

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole (CID 134530272) is 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3cc4c5ccccc5oc4c4c3c3ccccc3n4-c3ccc(-c4cccc5c4sc4ccccc45)cc3)ccc21.
What is the InChIKey of 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is BWEYKJDWVMFBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35NOS/c1-7-22-50-40(14-1)41-15-2-8-23-51(41)61(50)52-24-9-3-16-42(52)48-34-37(30-33-53(48)61)47-35-49-43-17-5-11-26-55(43)63-59(49)58-57(47)46-19-4-10-25-54(46)62(58)38-31-28-36(29-32-38)39-20-13-21-45-44-18-6-12-27-56(44)64-60(39)45/h1-35H.
What are the key properties of 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole?
12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 830.02 g/mol, XLogP of 16.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzothiophen-4-ylphenyl)-5-(9,9'-spirobi[fluorene]-3-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 134530272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).