5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]

C49H31NOS — CID 138547959

IUPAC5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]
SMILESC1=CC2Sc3ccccc3C3(c4ccccc4-c4cc5c6ccccc6n(-c6ccc(-c7ccc8oc9ccccc9c8c7)cc6)c5cc43)C2C=C1
InChIInChI=1S/C49H31NOS/c1-4-14-39-33(11-1)36-28-37-34-12-2-7-17-43(34)50(32-24-21-30(22-25-32)31-23-26-46-38(27-31)35-13-3-8-18-45(35)51-46)44(37)29-42(36)49(39)40-15-5-9-19-47(40)52-48-20-10-6-16-41(48)49/h1-29,40,47H
InChIKeyLQQAIRGJNGZRFC-UHFFFAOYSA-N
MW681.86 g/mol
LogP12.88
Rot. Bonds2

About 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]

5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole] (PubChem CID 138547959) has the molecular formula C49H31NOS and a molecular weight of 681.86 g/mol. Its IUPAC name is 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole].

Molecular Properties

Compound Name5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]
PubChem CID138547959
Molecular FormulaC49H31NOS
Molecular Weight681.86 g/mol
Exact Mass681.21
IUPAC Name5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]
SMILESC1=CC2Sc3ccccc3C3(c4ccccc4-c4cc5c6ccccc6n(-c6ccc(-c7ccc8oc9ccccc9c8c7)cc6)c5cc43)C2C=C1
InChIInChI=1S/C49H31NOS/c1-4-14-39-33(11-1)36-28-37-34-12-2-7-17-43(34)50(32-24-21-30(22-25-32)31-23-26-46-38(27-31)35-13-3-8-18-45(35)51-46)44(37)29-42(36)49(39)40-15-5-9-19-47(40)52-48-20-10-6-16-41(48)49/h1-29,40,47H
InChIKeyLQQAIRGJNGZRFC-UHFFFAOYSA-N
XLogP12.88
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole] with MolForge

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Related Compounds

9-(4-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-2'-ylphenyl)carbazole
CID 153483764
26-(4-dibenzofuran-2-ylphenyl)-15-thia-26-azaheptacyclo[21.11.0.02,7.09,14.016,21.025,33.027,32]tetratriaconta-1(34),2,4,6,9,11,13,16,18,20,23,25(33),27,29,31-pentadecaene
CID 138547947
9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 163531288
9-(4-dibenzofuran-2-ylphenyl)carbazole
CID 130326818
3-(6-dibenzofuran-2-yl-9,9'-spirobi[fluorene]-3-yl)-9-(4-methylphenyl)carbazole
CID 121400315
CID 134551686
CID 134551686
10-[7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223734
10-[4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)phenyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223345
2-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223314
9-[4-[8-(4-carbazol-9-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 118148524
3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 158323830
15,15-dimethyl-19-[4-(4-methylphenyl)phenyl]-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 118891844

Frequently Asked Questions

What is the IUPAC name of 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]?
The IUPAC name of 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole] (CID 138547959) is 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole].
What is the SMILES notation for 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]?
The canonical SMILES for 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole] is C1=CC2Sc3ccccc3C3(c4ccccc4-c4cc5c6ccccc6n(-c6ccc(-c7ccc8oc9ccccc9c8c7)cc6)c5cc43)C2C=C1.
What is the InChIKey of 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]?
The InChIKey is LQQAIRGJNGZRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NOS/c1-4-14-39-33(11-1)36-28-37-34-12-2-7-17-43(34)50(32-24-21-30(22-25-32)31-23-26-46-38(27-31)35-13-3-8-18-45(35)51-46)44(37)29-42(36)49(39)40-15-5-9-19-47(40)52-48-20-10-6-16-41(48)49/h1-29,40,47H.
What are the key properties of 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]?
5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole] has a molecular weight of 681.86 g/mol, XLogP of 12.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole] is sourced from PubChem (CID 138547959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).