2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole

C38H28FN3O — CID 140955265

IUPAC2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole
SMILESCC1(C)c2ccccc2Oc2c1ccc1c3ccc(C(F)c4cccc(-c5ccccn5)c4)cc3n(-c3ccccn3)c21
InChIInChI=1S/C38H28FN3O/c1-38(2)29-12-3-4-14-33(29)43-37-30(38)19-18-28-27-17-16-26(23-32(27)42(36(28)37)34-15-6-8-21-41-34)35(39)25-11-9-10-24(22-25)31-13-5-7-20-40-31/h3-23,35H,1-2H3
InChIKeyFUHLYDQVPKTIJB-UHFFFAOYSA-N
MW561.66 g/mol
LogP9.73
Rot. Bonds4

About 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole

2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole (PubChem CID 140955265) has the molecular formula C38H28FN3O and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole.

Molecular Properties

Compound Name2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole
PubChem CID140955265
Molecular FormulaC38H28FN3O
Molecular Weight561.66 g/mol
Exact Mass561.22
IUPAC Name2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole
SMILESCC1(C)c2ccccc2Oc2c1ccc1c3ccc(C(F)c4cccc(-c5ccccn5)c4)cc3n(-c3ccccn3)c21
InChIInChI=1S/C38H28FN3O/c1-38(2)29-12-3-4-14-33(29)43-37-30(38)19-18-28-27-17-16-26(23-32(27)42(36(28)37)34-15-6-8-21-41-34)35(39)25-11-9-10-24(22-25)31-13-5-7-20-40-31/h3-23,35H,1-2H3
InChIKeyFUHLYDQVPKTIJB-UHFFFAOYSA-N
XLogP9.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole?
The IUPAC name of 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole (CID 140955265) is 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole.
What is the SMILES notation for 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole?
The canonical SMILES for 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole is CC1(C)c2ccccc2Oc2c1ccc1c3ccc(C(F)c4cccc(-c5ccccn5)c4)cc3n(-c3ccccn3)c21.
What is the InChIKey of 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole?
The InChIKey is FUHLYDQVPKTIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3O/c1-38(2)29-12-3-4-14-33(29)43-37-30(38)19-18-28-27-17-16-26(23-32(27)42(36(28)37)34-15-6-8-21-41-34)35(39)25-11-9-10-24(22-25)31-13-5-7-20-40-31/h3-23,35H,1-2H3.
What are the key properties of 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole?
2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole has a molecular weight of 561.66 g/mol, XLogP of 9.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(3-pyridin-2-ylphenyl)methyl]-7,7-dimethyl-13-pyridin-2-ylchromeno[2,3-a]carbazole is sourced from PubChem (CID 140955265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).