3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole

C45H29NOS — CID 118098945

IUPAC3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C45H29NOS/c1-45(2)36-22-21-33-31-12-5-8-17-41(31)48-44(33)42(36)34-20-19-27(25-37(34)45)46-38-15-6-3-10-29(38)35-24-26(18-23-39(35)46)28-13-9-14-32-30-11-4-7-16-40(30)47-43(28)32/h3-25H,1-2H3
InChIKeyRHLAJJADHRQNFS-UHFFFAOYSA-N
MW631.80 g/mol
LogP13.02
Rot. Bonds2

About 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole

3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole (PubChem CID 118098945) has the molecular formula C45H29NOS and a molecular weight of 631.80 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole.

Molecular Properties

Compound Name3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
PubChem CID118098945
Molecular FormulaC45H29NOS
Molecular Weight631.80 g/mol
Exact Mass631.20
IUPAC Name3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C45H29NOS/c1-45(2)36-22-21-33-31-12-5-8-17-41(31)48-44(33)42(36)34-20-19-27(25-37(34)45)46-38-15-6-3-10-29(38)35-24-26(18-23-39(35)46)28-13-9-14-32-30-11-4-7-16-40(30)47-43(28)32/h3-25H,1-2H3
InChIKeyRHLAJJADHRQNFS-UHFFFAOYSA-N
XLogP13.02
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
The IUPAC name of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole (CID 118098945) is 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole.
What is the SMILES notation for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
The canonical SMILES for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole is CC1(C)c2cc(-n3c4ccccc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)ccc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
The InChIKey is RHLAJJADHRQNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29NOS/c1-45(2)36-22-21-33-31-12-5-8-17-41(31)48-44(33)42(36)34-20-19-27(25-37(34)45)46-38-15-6-3-10-29(38)35-24-26(18-23-39(35)46)28-13-9-14-32-30-11-4-7-16-40(30)47-43(28)32/h3-25H,1-2H3.
What are the key properties of 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole?
3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole has a molecular weight of 631.80 g/mol, XLogP of 13.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-4-yl-9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)carbazole is sourced from PubChem (CID 118098945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).