4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene

C42H26S — CID 90128977

IUPAC4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene
SMILESCc1cc2c(c3ccccc13)-c1ccc(-c3cccc4c3sc3ccccc34)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C42H26S/c1-25-23-38-40(32-15-3-2-11-27(25)32)34-22-21-26(28-16-10-17-33-31-14-6-9-20-39(31)43-41(28)33)24-37(34)42(38)35-18-7-4-12-29(35)30-13-5-8-19-36(30)42/h2-24H,1H3
InChIKeyMDWQUZAWCZTWBA-UHFFFAOYSA-N
MW562.74 g/mol
LogP11.53
Rot. Bonds1

About 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene

4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene (PubChem CID 90128977) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene.

Molecular Properties

Compound Name4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene
PubChem CID90128977
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene
SMILESCc1cc2c(c3ccccc13)-c1ccc(-c3cccc4c3sc3ccccc34)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C42H26S/c1-25-23-38-40(32-15-3-2-11-27(25)32)34-22-21-26(28-16-10-17-33-31-14-6-9-20-39(31)43-41(28)33)24-37(34)42(38)35-18-7-4-12-29(35)30-13-5-8-19-36(30)42/h2-24H,1H3
InChIKeyMDWQUZAWCZTWBA-UHFFFAOYSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene?
The IUPAC name of 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene (CID 90128977) is 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene.
What is the SMILES notation for 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene?
The canonical SMILES for 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene is Cc1cc2c(c3ccccc13)-c1ccc(-c3cccc4c3sc3ccccc34)cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene?
The InChIKey is MDWQUZAWCZTWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-25-23-38-40(32-15-3-2-11-27(25)32)34-22-21-26(28-16-10-17-33-31-14-6-9-20-39(31)43-41(28)33)24-37(34)42(38)35-18-7-4-12-29(35)30-13-5-8-19-36(30)42/h2-24H,1H3.
What are the key properties of 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene?
4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene has a molecular weight of 562.74 g/mol, XLogP of 11.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylspiro[benzo[g]fluorene-7,9'-fluorene]-9-yl)dibenzothiophene is sourced from PubChem (CID 90128977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).