4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine

C56H40N8 — CID 146631116

IUPAC4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine
SMILES[H]/N=C1\C=Cc2ccccc2\C1=N\Nc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-n5nc6ccc7ccccc7c6n5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H40N8/c57-53-37-23-41-11-7-9-17-51(41)55(53)59-58-43-25-31-48(32-26-43)62(44-13-3-1-4-14-44)46-27-19-39(20-28-46)40-21-29-47(30-22-40)63(45-15-5-2-6-16-45)49-33-35-50(36-34-49)64-60-54-38-24-42-12-8-10-18-52(42)56(54)61-64/h1-38,57-58H/b57-53+,59-55-
InChIKeyJWMNMFMDRDCSGT-RMVGXTPFSA-N
MW824.99 g/mol
LogP14.04
Rot. Bonds10

About 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine

4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine (PubChem CID 146631116) has the molecular formula C56H40N8 and a molecular weight of 824.99 g/mol. Its IUPAC name is 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine
PubChem CID146631116
Molecular FormulaC56H40N8
Molecular Weight824.99 g/mol
Exact Mass824.34
IUPAC Name4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine
SMILES[H]/N=C1\C=Cc2ccccc2\C1=N\Nc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-n5nc6ccc7ccccc7c6n5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H40N8/c57-53-37-23-41-11-7-9-17-51(41)55(53)59-58-43-25-31-48(32-26-43)62(44-13-3-1-4-14-44)46-27-19-39(20-28-46)40-21-29-47(30-22-40)63(45-15-5-2-6-16-45)49-33-35-50(36-34-49)64-60-54-38-24-42-12-8-10-18-52(42)56(54)61-64/h1-38,57-58H/b57-53+,59-55-
InChIKeyJWMNMFMDRDCSGT-RMVGXTPFSA-N
XLogP14.04
TPSA85.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.99
LogP ≤ 514.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine with MolForge

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Related Compounds

4-[4-(N-[4-[4-[4-(N-[4-[4-[4-[2-[4-(N-[4-[4-(N-[4-(benzotriazol-2-yl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]benzotriazol-5-yl]benzotriazol-2-yl]phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]-N-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)amino]aniline
CID 166778150
2-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-e]benzotriazol-9-amine
CID 170254413
N-phenyl-N-[4-(2-phenylnaphtho[1,2-e]benzotriazol-9-yl)phenyl]dibenzofuran-2-amine
CID 170254580
N-phenyl-2-(4-phenylphenyl)-N-[4-[4-[4-(N-[2-(4-phenylphenyl)benzotriazol-5-yl]anilino)phenyl]phenyl]phenyl]benzotriazol-5-amine
CID 144768912
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]benzotriazol-5-amine
CID 153395124
N-dibenzofuran-1-yl-N,2-diphenylbenzo[e]benzotriazol-8-amine;N-dibenzofuran-3-yl-N,2-diphenylnaphtho[1,2-e]benzotriazol-10-amine;N-dibenzofuran-3-yl-2-phenyl-N-(2-phenylphenyl)benzo[e]benzotriazol-8-amine;N-dibenzofuran-3-yl-2-phenyl-N-(4-phenylphenyl)benzo[e]benzotriazol-8-amine
CID 164956877
N,2-diphenyl-N-(2-phenylbenzotriazol-5-yl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 164740317
N-dibenzothiophen-3-yl-2-phenyl-N-[2-(2-phenylphenyl)phenyl]naphtho[1,2-e]benzotriazol-10-amine
CID 170254249
1,4-diphenylbenzene;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;N-phenyl-N-[4-[4-(N-pyren-2-ylanilino)phenyl]phenyl]pyren-2-amine
CID 161293442
N,2-diphenyl-N-[4-[3-[4-(N-(2-phenylbenzotriazol-5-yl)anilino)phenyl]phenyl]phenyl]benzotriazol-5-amine
CID 144768909
N-[4-(benzotriazol-2-yl)phenyl]-2-[4-(N-[4-(benzotriazol-2-yl)phenyl]anilino)phenyl]-N-phenylbenzotriazol-5-amine
CID 161309398
10-dibenzofuran-1-yl-2-phenylnaphtho[1,2-e]benzotriazole
CID 164740384

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine (CID 146631116) is 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine is [H]/N=C1\C=Cc2ccccc2\C1=N\Nc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-n5nc6ccc7ccccc7c6n5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine?
The InChIKey is JWMNMFMDRDCSGT-RMVGXTPFSA-N. The full InChI is InChI=1S/C56H40N8/c57-53-37-23-41-11-7-9-17-51(41)55(53)59-58-43-25-31-48(32-26-43)62(44-13-3-1-4-14-44)46-27-19-39(20-28-46)40-21-29-47(30-22-40)63(45-15-5-2-6-16-45)49-33-35-50(36-34-49)64-60-54-38-24-42-12-8-10-18-52(42)56(54)61-64/h1-38,57-58H/b57-53+,59-55-.
What are the key properties of 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine?
4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 824.99 g/mol, XLogP of 14.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-(N-(4-benzo[e]benzotriazol-2-ylphenyl)anilino)phenyl]phenyl]-1-N-[(Z)-(2-iminonaphthalen-1-ylidene)amino]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 146631116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).