bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)

C106H112N4O4 — CID 157174503

IUPACbis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)
SMILESC.C.CCc1ccc(-c2ccccc2CC)cc1.CCc1ccc(-c2ccccc2CC)cc1.Cc1cc(C)cc(N2COc3ccccc3C2)c1.Cc1cc(C)cc(N2COc3ccccc3C2)c1.c1ccc(-c2cccc(N3COc4ccccc4C3)c2)cc1.c1ccc(-c2cccc(N3COc4ccccc4C3)c2)cc1
InChIInChI=1S/2C20H17NO.2C16H17NO.2C16H18.2CH4/c2*1-2-7-16(8-3-1)17-10-6-11-19(13-17)21-14-18-9-4-5-12-20(18)22-15-21;2*1-12-7-13(2)9-15(8-12)17-10-14-5-3-4-6-16(14)18-11-17;2*1-3-13-9-11-15(12-10-13)16-8-6-5-7-14(16)4-2;;/h2*1-13H,14-15H2;2*3-9H,10-11H2,1-2H3;2*5-12H,3-4H2,1-2H3;2*1H4
InChIKeyANVTXPBQXKKLJL-UHFFFAOYSA-N
MW1506.09 g/mol
LogP26.97
Rot. Bonds12

About bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)

bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine) (PubChem CID 157174503) has the molecular formula C106H112N4O4 and a molecular weight of 1506.09 g/mol. Its IUPAC name is bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine).

Molecular Properties

Compound Namebis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)
PubChem CID157174503
Molecular FormulaC106H112N4O4
Molecular Weight1506.09 g/mol
Exact Mass1504.87
IUPAC Namebis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)
SMILESC.C.CCc1ccc(-c2ccccc2CC)cc1.CCc1ccc(-c2ccccc2CC)cc1.Cc1cc(C)cc(N2COc3ccccc3C2)c1.Cc1cc(C)cc(N2COc3ccccc3C2)c1.c1ccc(-c2cccc(N3COc4ccccc4C3)c2)cc1.c1ccc(-c2cccc(N3COc4ccccc4C3)c2)cc1
InChIInChI=1S/2C20H17NO.2C16H17NO.2C16H18.2CH4/c2*1-2-7-16(8-3-1)17-10-6-11-19(13-17)21-14-18-9-4-5-12-20(18)22-15-21;2*1-12-7-13(2)9-15(8-12)17-10-14-5-3-4-6-16(14)18-11-17;2*1-3-13-9-11-15(12-10-13)16-8-6-5-7-14(16)4-2;;/h2*1-13H,14-15H2;2*3-9H,10-11H2,1-2H3;2*5-12H,3-4H2,1-2H3;2*1H4
InChIKeyANVTXPBQXKKLJL-UHFFFAOYSA-N
XLogP26.97
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001506.09
LogP ≤ 526.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)?
The IUPAC name of bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine) (CID 157174503) is bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine).
What is the SMILES notation for bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)?
The canonical SMILES for bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine) is C.C.CCc1ccc(-c2ccccc2CC)cc1.CCc1ccc(-c2ccccc2CC)cc1.Cc1cc(C)cc(N2COc3ccccc3C2)c1.Cc1cc(C)cc(N2COc3ccccc3C2)c1.c1ccc(-c2cccc(N3COc4ccccc4C3)c2)cc1.c1ccc(-c2cccc(N3COc4ccccc4C3)c2)cc1.
What is the InChIKey of bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)?
The InChIKey is ANVTXPBQXKKLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17NO.2C16H17NO.2C16H18.2CH4/c2*1-2-7-16(8-3-1)17-10-6-11-19(13-17)21-14-18-9-4-5-12-20(18)22-15-21;2*1-12-7-13(2)9-15(8-12)17-10-14-5-3-4-6-16(14)18-11-17;2*1-3-13-9-11-15(12-10-13)16-8-6-5-7-14(16)4-2;;/h2*1-13H,14-15H2;2*3-9H,10-11H2,1-2H3;2*5-12H,3-4H2,1-2H3;2*1H4.
What are the key properties of bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)?
bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine) has a molecular weight of 1506.09 g/mol, XLogP of 26.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine) is sourced from PubChem (CID 157174503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).