benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate

C29H24N2O2 — CID 166908674

IUPACbenzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2cccc3c2Oc2ccccc2C3(C)C)cc1
InChIInChI=1S/C29H24N2O2/c1-29(2)23-12-6-7-14-25(23)32-26-22(11-8-13-24(26)29)19-15-17-21(18-16-19)28(31)33-27(30)20-9-4-3-5-10-20/h3-18,30-31H,1-2H3/b30-27+,31-28-
InChIKeyHBPLEMSJMQJQDF-UCOKIVQFSA-N
MW432.52 g/mol
LogP7.15
Rot. Bonds3

About benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate

benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate (PubChem CID 166908674) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate.

Molecular Properties

Compound Namebenzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate
PubChem CID166908674
Molecular FormulaC29H24N2O2
Molecular Weight432.52 g/mol
Exact Mass432.18
IUPAC Namebenzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2cccc3c2Oc2ccccc2C3(C)C)cc1
InChIInChI=1S/C29H24N2O2/c1-29(2)23-12-6-7-14-25(23)32-26-22(11-8-13-24(26)29)19-15-17-21(18-16-19)28(31)33-27(30)20-9-4-3-5-10-20/h3-18,30-31H,1-2H3/b30-27+,31-28-
InChIKeyHBPLEMSJMQJQDF-UCOKIVQFSA-N
XLogP7.15
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzenecarboximidoyl 3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)benzenecarboximidate
CID 138573332
benzenecarboximidoyl 3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)benzenecarboximidate
CID 138574131
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
CID 90365671
4-(9,9-dimethylxanthen-4-yl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 90365685
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 90365643
benzenecarboximidoyl 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)benzenecarboximidate
CID 138573508
bis(4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline);N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 158922186
[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-3-yl)benzenecarboximidate
CID 166908466
4-[4-[4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]anilino]phenyl]-N,N-bis[4-(9,9-dimethylxanthen-2-yl)phenyl]aniline
CID 90365709
[amino(phenyl)methyl] 4-(9,9-dimethylxanthen-1-yl)benzenecarboximidothioate
CID 166908204
4-[4-(9,9-dimethylxanthen-4-yl)phenyl]-2-phenylquinazoline
CID 166908672
9,9-dimethyl-4-(9-methyl-9-phenylfluoren-3-yl)xanthene
CID 170018181

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate?
The IUPAC name of benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate (CID 166908674) is benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate.
What is the SMILES notation for benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate?
The canonical SMILES for benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate is [H]/N=C(\O/C(=N/[H])c1ccccc1)c1ccc(-c2cccc3c2Oc2ccccc2C3(C)C)cc1.
What is the InChIKey of benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate?
The InChIKey is HBPLEMSJMQJQDF-UCOKIVQFSA-N. The full InChI is InChI=1S/C29H24N2O2/c1-29(2)23-12-6-7-14-25(23)32-26-22(11-8-13-24(26)29)19-15-17-21(18-16-19)28(31)33-27(30)20-9-4-3-5-10-20/h3-18,30-31H,1-2H3/b30-27+,31-28-.
What are the key properties of benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate?
benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate has a molecular weight of 432.52 g/mol, XLogP of 7.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate is sourced from PubChem (CID 166908674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).