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

C45H29NOS — CID 90191523

IUPAC12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2cc(-c3ccc4oc5ccccc5c4c3)ccc2-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc21
InChIInChI=1S/C45H29NOS/c1-45(2)37-24-27(26-16-22-41-36(23-26)32-10-4-7-13-40(32)47-41)15-18-29(37)30-19-17-28(25-38(30)45)46-39-12-6-3-9-31(39)34-20-21-35-33-11-5-8-14-42(33)48-44(35)43(34)46/h3-25H,1-2H3
InChIKeySMJOUKVXQFCBQO-UHFFFAOYSA-N
MW631.80 g/mol
LogP13.02
Rot. Bonds2

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

12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 90191523) has the molecular formula C45H29NOS and a molecular weight of 631.80 g/mol. Its IUPAC name is 12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID90191523
Molecular FormulaC45H29NOS
Molecular Weight631.80 g/mol
Exact Mass631.20
IUPAC Name12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2cc(-c3ccc4oc5ccccc5c4c3)ccc2-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc21
InChIInChI=1S/C45H29NOS/c1-45(2)37-24-27(26-16-22-41-36(23-26)32-10-4-7-13-40(32)47-41)15-18-29(37)30-19-17-28(25-38(30)45)46-39-12-6-3-9-31(39)34-20-21-35-33-11-5-8-14-42(33)48-44(35)43(34)46/h3-25H,1-2H3
InChIKeySMJOUKVXQFCBQO-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-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole (CID 90191523) is 12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole is CC1(C)c2cc(-c3ccc4oc5ccccc5c4c3)ccc2-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)cc21.
What is the InChIKey of 12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is SMJOUKVXQFCBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29NOS/c1-45(2)37-24-27(26-16-22-41-36(23-26)32-10-4-7-13-40(32)47-41)15-18-29(37)30-19-17-28(25-38(30)45)46-39-12-6-3-9-31(39)34-20-21-35-33-11-5-8-14-42(33)48-44(35)43(34)46/h3-25H,1-2H3.
What are the key properties of 12-(7-dibenzofuran-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(7-dibenzofuran-2-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-2-yl-9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 90191523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).