12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole

C45H29NOS — CID 90191527

IUPAC12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2cc(-c3cccc4c3oc3ccccc34)ccc2-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc21
InChIInChI=1S/C45H29NOS/c1-45(2)37-24-26(28-13-9-14-35-32-11-4-7-16-40(32)47-43(28)35)18-20-29(37)30-21-19-27(25-38(30)45)46-39-15-6-3-10-31(39)34-22-23-36-33-12-5-8-17-41(33)48-44(36)42(34)46/h3-25H,1-2H3
InChIKeySVTRIYAHNZIOMJ-UHFFFAOYSA-N
MW631.80 g/mol
LogP13.02
Rot. Bonds2

About 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole

12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 90191527) has the molecular formula C45H29NOS and a molecular weight of 631.80 g/mol. Its IUPAC name is 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID90191527
Molecular FormulaC45H29NOS
Molecular Weight631.80 g/mol
Exact Mass631.20
IUPAC Name12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2cc(-c3cccc4c3oc3ccccc34)ccc2-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc21
InChIInChI=1S/C45H29NOS/c1-45(2)37-24-26(28-13-9-14-35-32-11-4-7-16-40(32)47-43(28)35)18-20-29(37)30-21-19-27(25-38(30)45)46-39-15-6-3-10-31(39)34-22-23-36-33-12-5-8-17-41(33)48-44(36)42(34)46/h3-25H,1-2H3
InChIKeySVTRIYAHNZIOMJ-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 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole (CID 90191527) is 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole is CC1(C)c2cc(-c3cccc4c3oc3ccccc34)ccc2-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc21.
What is the InChIKey of 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is SVTRIYAHNZIOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29NOS/c1-45(2)37-24-26(28-13-9-14-35-32-11-4-7-16-40(32)47-43(28)35)18-20-29(37)30-21-19-27(25-38(30)45)46-39-15-6-3-10-31(39)34-22-23-36-33-12-5-8-17-41(33)48-44(36)42(34)46/h3-25H,1-2H3.
What are the key properties of 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]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 12-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 90191527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).