4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide

C69H50ClN7O5 — CID 20676679

IUPAC4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5ccc6c(c5)C(=O)c5cc(/N=N/c7c(O)c(CONc8ccccc8Cl)cc8ccccc78)ccc5-6)c4O)cc3)cc2)cc1
InChIInChI=1S/C69H50ClN7O5/c1-42-15-29-52(30-16-42)77(53-31-17-43(2)18-32-53)54-33-23-45(24-34-54)20-19-44-21-25-49(26-22-44)71-69(81)61-38-47-10-4-6-12-56(47)65(68(61)80)75-73-51-28-36-58-57-35-27-50(39-59(57)67(79)60(58)40-51)72-74-64-55-11-5-3-9-46(55)37-48(66(64)78)41-82-76-63-14-8-7-13-62(63)70/h3-40,76,78,80H,41H2,1-2H3,(H,71,81)/b20-19+,74-72+,75-73+
InChIKeyVPDLZGHOPIHPSZ-SYWWLDATSA-N
MW1092.66 g/mol
LogP19.15
Rot. Bonds15

About 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide

4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide (PubChem CID 20676679) has the molecular formula C69H50ClN7O5 and a molecular weight of 1092.66 g/mol. Its IUPAC name is 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide
PubChem CID20676679
Molecular FormulaC69H50ClN7O5
Molecular Weight1092.66 g/mol
Exact Mass1091.36
IUPAC Name4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5ccc6c(c5)C(=O)c5cc(/N=N/c7c(O)c(CONc8ccccc8Cl)cc8ccccc78)ccc5-6)c4O)cc3)cc2)cc1
InChIInChI=1S/C69H50ClN7O5/c1-42-15-29-52(30-16-42)77(53-31-17-43(2)18-32-53)54-33-23-45(24-34-54)20-19-44-21-25-49(26-22-44)71-69(81)61-38-47-10-4-6-12-56(47)65(68(61)80)75-73-51-28-36-58-57-35-27-50(39-59(57)67(79)60(58)40-51)72-74-64-55-11-5-3-9-46(55)37-48(66(64)78)41-82-76-63-14-8-7-13-62(63)70/h3-40,76,78,80H,41H2,1-2H3,(H,71,81)/b20-19+,74-72+,75-73+
InChIKeyVPDLZGHOPIHPSZ-SYWWLDATSA-N
XLogP19.15
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.66
LogP ≤ 519.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[7-[[3-[(2-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 135731631
3-hydroxy-4-[[7-[[2-hydroxy-3-[(3-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide
CID 135731626
N-(3-chlorophenyl)-4-[[7-[[3-[(3-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
CID 135584933
4-[[7-[[3-[(3-formylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 135731638
3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide
CID 136628099
ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate
CID 136854397
(2,3-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,3-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate
CID 136854761
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
N-[8-chloro-1-[[9-[[8-chloro-3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-7-oxobenzo[a]phenalen-3-yl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]-2-ethylbenzamide
CID 22964779
(2,4-dichlorophenyl) 5-[[3-[[4-[[4-[[3-(2,4-dichlorophenoxy)carbonyl-4-ethylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-ethylbenzoate
CID 136854762
2-chloro-4-[[3-[(3-chloro-2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-6-methylbenzenesulfonic acid
CID 136855337
2-chloro-6-ethyl-4-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 136708125

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide?
The IUPAC name of 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide (CID 20676679) is 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide is Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccc(NC(=O)c4cc5ccccc5c(/N=N/c5ccc6c(c5)C(=O)c5cc(/N=N/c7c(O)c(CONc8ccccc8Cl)cc8ccccc78)ccc5-6)c4O)cc3)cc2)cc1.
What is the InChIKey of 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide?
The InChIKey is VPDLZGHOPIHPSZ-SYWWLDATSA-N. The full InChI is InChI=1S/C69H50ClN7O5/c1-42-15-29-52(30-16-42)77(53-31-17-43(2)18-32-53)54-33-23-45(24-34-54)20-19-44-21-25-49(26-22-44)71-69(81)61-38-47-10-4-6-12-56(47)65(68(61)80)75-73-51-28-36-58-57-35-27-50(39-59(57)67(79)60(58)40-51)72-74-64-55-11-5-3-9-46(55)37-48(66(64)78)41-82-76-63-14-8-7-13-62(63)70/h3-40,76,78,80H,41H2,1-2H3,(H,71,81)/b20-19+,74-72+,75-73+.
What are the key properties of 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide?
4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 1092.66 g/mol, XLogP of 19.15, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 20676679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).