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

C67H46Cl2N8O5 — CID 22964779

IUPACN-[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
SMILESCCc1ccccc1NOCc1cc2ccc3c4cc(Cl)ccc4[nH]c3c2c(/N=N/c2ccc3c(c2)C(=O)c2cccc4c(/N=N/c5c(O)c(NC(=O)c6ccccc6CC)cc6ccc7c8cc(Cl)ccc8[nH]c7c56)ccc-3c24)c1O
InChIInChI=1S/C67H46Cl2N8O5/c1-3-34-10-5-7-12-42(34)67(81)72-56-29-37-17-22-46-50-31-40(69)19-26-54(50)71-61(46)58(37)63(66(56)80)76-74-55-27-24-44-43-23-20-41(32-51(43)65(79)48-14-9-13-47(55)59(44)48)73-75-62-57-36(16-21-45-49-30-39(68)18-25-53(49)70-60(45)57)28-38(64(62)78)33-82-77-52-15-8-6-11-35(52)4-2/h5-32,70-71,77-78,80H,3-4,33H2,1-2H3,(H,72,81)/b75-73+,76-74+
InChIKeyKNXCQNZLUHSDBR-SBDKOWOHSA-N
MW1114.06 g/mol
LogP19.10
Rot. Bonds12

About 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

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 (PubChem CID 22964779) has the molecular formula C67H46Cl2N8O5 and a molecular weight of 1114.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID22964779
Molecular FormulaC67H46Cl2N8O5
Molecular Weight1114.06 g/mol
Exact Mass1112.30
IUPAC NameN-[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
SMILESCCc1ccccc1NOCc1cc2ccc3c4cc(Cl)ccc4[nH]c3c2c(/N=N/c2ccc3c(c2)C(=O)c2cccc4c(/N=N/c5c(O)c(NC(=O)c6ccccc6CC)cc6ccc7c8cc(Cl)ccc8[nH]c7c56)ccc-3c24)c1O
InChIInChI=1S/C67H46Cl2N8O5/c1-3-34-10-5-7-12-42(34)67(81)72-56-29-37-17-22-46-50-31-40(69)19-26-54(50)71-61(46)58(37)63(66(56)80)76-74-55-27-24-44-43-23-20-41(32-51(43)65(79)48-14-9-13-47(55)59(44)48)73-75-62-57-36(16-21-45-49-30-39(68)18-25-53(49)70-60(45)57)28-38(64(62)78)33-82-77-52-15-8-6-11-35(52)4-2/h5-32,70-71,77-78,80H,3-4,33H2,1-2H3,(H,72,81)/b75-73+,76-74+
InChIKeyKNXCQNZLUHSDBR-SBDKOWOHSA-N
XLogP19.10
TPSA188.91 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.06
LogP ≤ 519.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloroanilino)-4-[[9-[[8-chloro-3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-7-oxobenzo[a]phenalen-3-yl]diazenyl]-3-hydroxy-6-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20718159
ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol
CID 136618865
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
3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one
CID 136951613
2-hydroxy-N-(4-methoxy-2-methylphenyl)-1-(naphthalen-1-yldiazenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 148944384
1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-2-hydroxy-N-(2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 136620032
8-chloro-1-[[3-[[8-chloro-3-[(2-ethylphenyl)-methylcarbamoyl]-2-methoxy-11H-benzo[a]fluoren-1-yl]diazenyl]-7-oxobenzo[a]phenalen-9-yl]diazenyl]-N-(2-ethylphenyl)-N,2-dimethyl-11H-benzo[a]fluorene-3-carboxamide
CID 59146461
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-[(2-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 135731631
ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate
CID 136854397
N-(2-ethylphenyl)-1,2-dimethyl-11H-benzo[a]carbazole-3-carboxamide
CID 20656390
ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
CID 136658590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccccc1NOCc1cc2ccc3c4cc(Cl)ccc4[nH]c3c2c(/N=N/c2ccc3c(c2)C(=O)c2cccc4c(/N=N/c5c(O)c(NC(=O)c6ccccc6CC)cc6ccc7c8cc(Cl)ccc8[nH]c7c56)ccc-3c24)c1O.
What is the InChIKey of 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?
The InChIKey is KNXCQNZLUHSDBR-SBDKOWOHSA-N. The full InChI is InChI=1S/C67H46Cl2N8O5/c1-3-34-10-5-7-12-42(34)67(81)72-56-29-37-17-22-46-50-31-40(69)19-26-54(50)71-61(46)58(37)63(66(56)80)76-74-55-27-24-44-43-23-20-41(32-51(43)65(79)48-14-9-13-47(55)59(44)48)73-75-62-57-36(16-21-45-49-30-39(68)18-25-53(49)70-60(45)57)28-38(64(62)78)33-82-77-52-15-8-6-11-35(52)4-2/h5-32,70-71,77-78,80H,3-4,33H2,1-2H3,(H,72,81)/b75-73+,76-74+.
What are the key properties of 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?
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 has a molecular weight of 1114.06 g/mol, XLogP of 19.10, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22964779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).