3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole

C51H33NOS — CID 118098957

IUPAC3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccc6oc7ccccc7c6c5)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C51H33NOS/c1-51(2)42-22-21-37-36-13-7-9-15-48(36)54-50(37)49(42)38-20-19-34(29-43(38)51)52-44-23-16-31(30-10-4-3-5-11-30)26-39(44)40-27-32(17-24-45(40)52)33-18-25-47-41(28-33)35-12-6-8-14-46(35)53-47/h3-29H,1-2H3
InChIKeyNULUVAMVJVYSIT-UHFFFAOYSA-N
MW707.90 g/mol
LogP14.69
Rot. Bonds3

About 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole

3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole (PubChem CID 118098957) has the molecular formula C51H33NOS and a molecular weight of 707.90 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole
PubChem CID118098957
Molecular FormulaC51H33NOS
Molecular Weight707.90 g/mol
Exact Mass707.23
IUPAC Name3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccc6oc7ccccc7c6c5)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C51H33NOS/c1-51(2)42-22-21-37-36-13-7-9-15-48(36)54-50(37)49(42)38-20-19-34(29-43(38)51)52-44-23-16-31(30-10-4-3-5-11-30)26-39(44)40-27-32(17-24-45(40)52)33-18-25-47-41(28-33)35-12-6-8-14-46(35)53-47/h3-29H,1-2H3
InChIKeyNULUVAMVJVYSIT-UHFFFAOYSA-N
XLogP14.69
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.90
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole?
The IUPAC name of 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole (CID 118098957) is 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole.
What is the SMILES notation for 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole?
The canonical SMILES for 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole is CC1(C)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccc6oc7ccccc7c6c5)ccc43)ccc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole?
The InChIKey is NULUVAMVJVYSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NOS/c1-51(2)42-22-21-37-36-13-7-9-15-48(36)54-50(37)49(42)38-20-19-34(29-43(38)51)52-44-23-16-31(30-10-4-3-5-11-30)26-39(44)40-27-32(17-24-45(40)52)33-18-25-47-41(28-33)35-12-6-8-14-46(35)53-47/h3-29H,1-2H3.
What are the key properties of 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole?
3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole has a molecular weight of 707.90 g/mol, XLogP of 14.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-2-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-6-phenylcarbazole is sourced from PubChem (CID 118098957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).