10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

C41H24FN3S — CID 140955883

IUPAC10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESFC(c1ccc2c3ccccc3c3cccnc3c2c1)c1ccc2c3ccc4sc5ccccc5c4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C41H24FN3S/c42-39(24-14-16-28-26-8-1-2-9-27(26)30-11-7-21-44-40(30)33(28)22-24)25-15-17-29-31-18-19-36-38(32-10-3-4-12-35(32)46-36)41(31)45(34(29)23-25)37-13-5-6-20-43-37/h1-23,39H
InChIKeyWNUDDDLHCNJYNA-UHFFFAOYSA-N
MW609.73 g/mol
LogP11.46
Rot. Bonds3

About 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole

10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 140955883) has the molecular formula C41H24FN3S and a molecular weight of 609.73 g/mol. Its IUPAC name is 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
PubChem CID140955883
Molecular FormulaC41H24FN3S
Molecular Weight609.73 g/mol
Exact Mass609.17
IUPAC Name10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
SMILESFC(c1ccc2c3ccccc3c3cccnc3c2c1)c1ccc2c3ccc4sc5ccccc5c4c3n(-c3ccccn3)c2c1
InChIInChI=1S/C41H24FN3S/c42-39(24-14-16-28-26-8-1-2-9-27(26)30-11-7-21-44-40(30)33(28)22-24)25-15-17-29-31-18-19-36-38(32-10-3-4-12-35(32)46-36)41(31)45(34(29)23-25)37-13-5-6-20-43-37/h1-23,39H
InChIKeyWNUDDDLHCNJYNA-UHFFFAOYSA-N
XLogP11.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole (CID 140955883) is 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is FC(c1ccc2c3ccccc3c3cccnc3c2c1)c1ccc2c3ccc4sc5ccccc5c4c3n(-c3ccccn3)c2c1.
What is the InChIKey of 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is WNUDDDLHCNJYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24FN3S/c42-39(24-14-16-28-26-8-1-2-9-27(26)30-11-7-21-44-40(30)33(28)22-24)25-15-17-29-31-18-19-36-38(32-10-3-4-12-35(32)46-36)41(31)45(34(29)23-25)37-13-5-6-20-43-37/h1-23,39H.
What are the key properties of 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole?
10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 609.73 g/mol, XLogP of 11.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[fluoro(phenanthro[10,9-b]pyridin-11-yl)methyl]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 140955883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).