1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine

C40H30FN3O — CID 146406097

IUPAC1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine
SMILESCC1(C)c2cccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2Oc2c(N)ccc(-c3ccc(F)cc3)c21
InChIInChI=1S/C40H30FN3O/c1-40(2)32-12-8-11-31(37(32)45-38-33(42)24-23-30(36(38)40)25-19-21-28(41)22-20-25)26-15-17-27(18-16-26)39-43-34-13-6-7-14-35(34)44(39)29-9-4-3-5-10-29/h3-24H,42H2,1-2H3
InChIKeyPRDNCNLMCUCRMC-UHFFFAOYSA-N
MW587.70 g/mol
LogP10.18
Rot. Bonds4

About 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine

1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine (PubChem CID 146406097) has the molecular formula C40H30FN3O and a molecular weight of 587.70 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine
PubChem CID146406097
Molecular FormulaC40H30FN3O
Molecular Weight587.70 g/mol
Exact Mass587.24
IUPAC Name1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine
SMILESCC1(C)c2cccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2Oc2c(N)ccc(-c3ccc(F)cc3)c21
InChIInChI=1S/C40H30FN3O/c1-40(2)32-12-8-11-31(37(32)45-38-33(42)24-23-30(36(38)40)25-19-21-28(41)22-20-25)26-15-17-27(18-16-26)39-43-34-13-6-7-14-35(34)44(39)29-9-4-3-5-10-29/h3-24H,42H2,1-2H3
InChIKeyPRDNCNLMCUCRMC-UHFFFAOYSA-N
XLogP10.18
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine?
The IUPAC name of 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine (CID 146406097) is 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine?
The canonical SMILES for 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine is CC1(C)c2cccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2Oc2c(N)ccc(-c3ccc(F)cc3)c21.
What is the InChIKey of 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine?
The InChIKey is PRDNCNLMCUCRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30FN3O/c1-40(2)32-12-8-11-31(37(32)45-38-33(42)24-23-30(36(38)40)25-19-21-28(41)22-20-25)26-15-17-27(18-16-26)39-43-34-13-6-7-14-35(34)44(39)29-9-4-3-5-10-29/h3-24H,42H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine?
1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine has a molecular weight of 587.70 g/mol, XLogP of 10.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-9,9-dimethyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]xanthen-4-amine is sourced from PubChem (CID 146406097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).