6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one

C50H43BrN6O2 — CID 159515946

IUPAC6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one
SMILESCC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2ccc3ncnc4c3c2C(=O)c2ccccc2-4)cc1.O=C1c2ccccc2-c2ncnc3ccc(Br)c1c23
InChIInChI=1S/C25H21N3O.C15H7BrN2O.C10H15N/c1-25(2,3)15-8-10-16(11-9-15)28-20-13-12-19-21-22(20)24(29)18-7-5-4-6-17(18)23(21)27-14-26-19;16-10-5-6-11-13-12(10)15(19)9-4-2-1-3-8(9)14(13)18-7-17-11;1-10(2,3)8-4-6-9(11)7-5-8/h4-14,28H,1-3H3;1-7H;4-7H,11H2,1-3H3
InChIKeyMBEUCLHRHRDWTE-UHFFFAOYSA-N
MW839.84 g/mol
LogP12.05
Rot. Bonds2

About 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one

6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one (PubChem CID 159515946) has the molecular formula C50H43BrN6O2 and a molecular weight of 839.84 g/mol. Its IUPAC name is 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one.

Molecular Properties

Compound Name6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one
PubChem CID159515946
Molecular FormulaC50H43BrN6O2
Molecular Weight839.84 g/mol
Exact Mass838.26
IUPAC Name6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one
SMILESCC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2ccc3ncnc4c3c2C(=O)c2ccccc2-4)cc1.O=C1c2ccccc2-c2ncnc3ccc(Br)c1c23
InChIInChI=1S/C25H21N3O.C15H7BrN2O.C10H15N/c1-25(2,3)15-8-10-16(11-9-15)28-20-13-12-19-21-22(20)24(29)18-7-5-4-6-17(18)23(21)27-14-26-19;16-10-5-6-11-13-12(10)15(19)9-4-2-1-3-8(9)14(13)18-7-17-11;1-10(2,3)8-4-6-9(11)7-5-8/h4-14,28H,1-3H3;1-7H;4-7H,11H2,1-3H3
InChIKeyMBEUCLHRHRDWTE-UHFFFAOYSA-N
XLogP12.05
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.84
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[(4-methylphenyl)amino]-7H-benzo[e]perimidin-7-one
CID 824426
7H-Benzo[f]perimidin-7-one, 4-bromo-6-[(4-methylphenyl)amino]-2-phenyl-
CID 3084797
10-Bromo-6-[(6,11-dihydro-6,11-dioxo-2-phenylnaphtho[2,3-g]quinazolin-4-yl)amino]naphth[2,3-c]acridine-5,8,14(13H)-trione
CID 44147822
4-bromo-6-[(4-methylphenyl)amino]-7H-benzo[e]perimidin-7-one
CID 1067827
4-bromo-6-(cyclohexylamino)-7H-benzo[e]perimidin-7-one
CID 1068791
N-(2-benzoyl-4-bromophenyl)-4-[(6-methyl-4-phenylquinazolin-2-yl)amino]benzamide
CID 3640267
6-[(4-butylphenyl)amino]-7H-benzo[e]perimidin-7-one
CID 4202633
N-(2-benzoyl-4-methylphenyl)-4-[(6-bromo-4-phenylquinazolin-2-yl)amino]benzamide
CID 16335925
N-(2-benzoylphenyl)-3-[(6-bromo-4-phenylquinazolin-2-yl)amino]benzamide
CID 16336022
N-(2-benzoyl-4-methylphenyl)-3-[(6-bromo-4-phenylquinazolin-2-yl)amino]benzamide
CID 16336071
N-(2-benzoyl-4-bromophenyl)-3-[(6-bromo-4-phenylquinazolin-2-yl)amino]benzamide
CID 16335907
6-Bromobenzo[e]perimidin-7-one
CID 20752000

Frequently Asked Questions

What is the IUPAC name of 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one?
The IUPAC name of 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one (CID 159515946) is 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one.
What is the SMILES notation for 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one?
The canonical SMILES for 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one is CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc(Nc2ccc3ncnc4c3c2C(=O)c2ccccc2-4)cc1.O=C1c2ccccc2-c2ncnc3ccc(Br)c1c23.
What is the InChIKey of 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one?
The InChIKey is MBEUCLHRHRDWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O.C15H7BrN2O.C10H15N/c1-25(2,3)15-8-10-16(11-9-15)28-20-13-12-19-21-22(20)24(29)18-7-5-4-6-17(18)23(21)27-14-26-19;16-10-5-6-11-13-12(10)15(19)9-4-2-1-3-8(9)14(13)18-7-17-11;1-10(2,3)8-4-6-9(11)7-5-8/h4-14,28H,1-3H3;1-7H;4-7H,11H2,1-3H3.
What are the key properties of 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one?
6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one has a molecular weight of 839.84 g/mol, XLogP of 12.05, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromobenzo[e]perimidin-7-one;4-tert-butylaniline;6-(4-tert-butylanilino)benzo[e]perimidin-7-one is sourced from PubChem (CID 159515946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).