(9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone

C41H36FNO — CID 174525608

IUPAC(9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone
SMILESCC1(C)c2ccc3c(c2=CC(C(=O)c2ccc(F)cc2)C1(Cc1ccccc1)Cc1ccccc1)=CCc1ccc(N)cc1-3
InChIInChI=1S/C41H36FNO/c1-40(2)37-22-21-33-34(20-16-29-15-19-32(43)23-35(29)33)36(37)24-38(39(44)30-13-17-31(42)18-14-30)41(40,25-27-9-5-3-6-10-27)26-28-11-7-4-8-12-28/h3-15,17-24,38H,16,25-26,43H2,1-2H3
InChIKeyFKSIPHNGBNMULI-UHFFFAOYSA-N
MW577.74 g/mol
LogP7.45
Rot. Bonds6

About (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone

(9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone (PubChem CID 174525608) has the molecular formula C41H36FNO and a molecular weight of 577.74 g/mol. Its IUPAC name is (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone
PubChem CID174525608
Molecular FormulaC41H36FNO
Molecular Weight577.74 g/mol
Exact Mass577.28
IUPAC Name(9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone
SMILESCC1(C)c2ccc3c(c2=CC(C(=O)c2ccc(F)cc2)C1(Cc1ccccc1)Cc1ccccc1)=CCc1ccc(N)cc1-3
InChIInChI=1S/C41H36FNO/c1-40(2)37-22-21-33-34(20-16-29-15-19-32(43)23-35(29)33)36(37)24-38(39(44)30-13-17-31(42)18-14-30)41(40,25-27-9-5-3-6-10-27)26-28-11-7-4-8-12-28/h3-15,17-24,38H,16,25-26,43H2,1-2H3
InChIKeyFKSIPHNGBNMULI-UHFFFAOYSA-N
XLogP7.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone with MolForge

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Related Compounds

1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone
CID 174511903
(2-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-fluorophenyl)methanone
CID 174525417
[8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate
CID 174511664
(8-fluoro-2-methyl-1,2,3,6-tetrahydrochrysen-1-yl)-(4-fluorophenyl)methanone
CID 174512004
(4-fluorophenyl)-(1,2,3,6-tetrahydrochrysen-1-yl)methanone
CID 174525414
1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175248021
[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
CID 174511945
1-benzyl-1-(4-fluorophenyl)-4-methyl-3,4,5,6-tetrahydro-2H-chrysene
CID 174606231
2-(7-amino-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
CID 69209323
4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
CID 69444648
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 22133230
6-benzyl-9,9-dimethylfluoren-3-amine
CID 129301138

Frequently Asked Questions

What is the IUPAC name of (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone (CID 174525608) is (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone is CC1(C)c2ccc3c(c2=CC(C(=O)c2ccc(F)cc2)C1(Cc1ccccc1)Cc1ccccc1)=CCc1ccc(N)cc1-3.
What is the InChIKey of (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone?
The InChIKey is FKSIPHNGBNMULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36FNO/c1-40(2)37-22-21-33-34(20-16-29-15-19-32(43)23-35(29)33)36(37)24-38(39(44)30-13-17-31(42)18-14-30)41(40,25-27-9-5-3-6-10-27)26-28-11-7-4-8-12-28/h3-15,17-24,38H,16,25-26,43H2,1-2H3.
What are the key properties of (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone?
(9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone has a molecular weight of 577.74 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-amino-2,2-dibenzyl-1,1-dimethyl-3,6-dihydrochrysen-3-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 174525608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).