5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole

C45H29NOS — CID 90225217

IUPAC5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESCC1(C)c2cc(-c3cccc4c3oc3ccccc34)ccc2-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc21
InChIInChI=1S/C45H29NOS/c1-45(2)36-24-26(28-13-9-14-33-31-10-4-7-16-40(31)47-43(28)33)18-20-29(36)30-21-19-27(25-37(30)45)46-38-15-6-3-12-35(38)42-39(46)23-22-34-32-11-5-8-17-41(32)48-44(34)42/h3-25H,1-2H3
InChIKeyWAUGAFDTZWCFTJ-UHFFFAOYSA-N
MW631.80 g/mol
LogP13.02
Rot. Bonds2

About 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole

5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 90225217) has the molecular formula C45H29NOS and a molecular weight of 631.80 g/mol. Its IUPAC name is 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID90225217
Molecular FormulaC45H29NOS
Molecular Weight631.80 g/mol
Exact Mass631.20
IUPAC Name5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESCC1(C)c2cc(-c3cccc4c3oc3ccccc34)ccc2-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc21
InChIInChI=1S/C45H29NOS/c1-45(2)36-24-26(28-13-9-14-33-31-10-4-7-16-40(31)47-43(28)33)18-20-29(36)30-21-19-27(25-37(30)45)46-38-15-6-3-12-35(38)42-39(46)23-22-34-32-11-5-8-17-41(32)48-44(34)42/h3-25H,1-2H3
InChIKeyWAUGAFDTZWCFTJ-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 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole (CID 90225217) is 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole is CC1(C)c2cc(-c3cccc4c3oc3ccccc34)ccc2-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)cc21.
What is the InChIKey of 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is WAUGAFDTZWCFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29NOS/c1-45(2)36-24-26(28-13-9-14-33-31-10-4-7-16-40(31)47-43(28)33)18-20-29(36)30-21-19-27(25-37(30)45)46-38-15-6-3-12-35(38)42-39(46)23-22-34-32-11-5-8-17-41(32)48-44(34)42/h3-25H,1-2H3.
What are the key properties of 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole?
5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]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 5-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 90225217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).