6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione

C48H33N5O4 — CID 175528416

IUPAC6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione
SMILESO=C1C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)N1c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C48H33N5O4/c54-45-41-30-29-40(31-42(41)46(55)50-49-45)53-47(56)43(32-21-25-38(26-22-32)51(34-13-5-1-6-14-34)35-15-7-2-8-16-35)44(48(53)57)33-23-27-39(28-24-33)52(36-17-9-3-10-18-36)37-19-11-4-12-20-37/h1-31H,(H,49,54)(H,50,55)
InChIKeyYHRXIGQNNWVMJL-UHFFFAOYSA-N
MW743.82 g/mol
LogP9.64
Rot. Bonds9

About 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione

6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione (PubChem CID 175528416) has the molecular formula C48H33N5O4 and a molecular weight of 743.82 g/mol. Its IUPAC name is 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione
PubChem CID175528416
Molecular FormulaC48H33N5O4
Molecular Weight743.82 g/mol
Exact Mass743.25
IUPAC Name6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione
SMILESO=C1C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)N1c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C48H33N5O4/c54-45-41-30-29-40(31-42(41)46(55)50-49-45)53-47(56)43(32-21-25-38(26-22-32)51(34-13-5-1-6-14-34)35-15-7-2-8-16-35)44(48(53)57)33-23-27-39(28-24-33)52(36-17-9-3-10-18-36)37-19-11-4-12-20-37/h1-31H,(H,49,54)(H,50,55)
InChIKeyYHRXIGQNNWVMJL-UHFFFAOYSA-N
XLogP9.64
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.82
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
CID 170899501
7-methyl-18-[4-(N-phenylanilino)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 153437175
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
6-[4-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-N-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]anilino]phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 122229758
3-(N-ethylanilino)-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544573
3-(N-methylanilino)-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561560
1-(3,4-dimethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545512
5-[4-[1,3-dioxo-2-[4-(N-phenylanilino)phenyl]isoindol-5-yl]-2,1,3-benzothiadiazol-7-yl]-2-[4-(N-phenylanilino)phenyl]isoindole-1,3-dione
CID 118530599
1-[3-(dimethylamino)phenyl]-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545904
N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]aniline
CID 19708505
1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 162077719
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-[4-[4-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 158321968

Frequently Asked Questions

What is the IUPAC name of 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione (CID 175528416) is 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione is O=C1C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)N1c1ccc2c(=O)[nH][nH]c(=O)c2c1.
What is the InChIKey of 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is YHRXIGQNNWVMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5O4/c54-45-41-30-29-40(31-42(41)46(55)50-49-45)53-47(56)43(32-21-25-38(26-22-32)51(34-13-5-1-6-14-34)35-15-7-2-8-16-35)44(48(53)57)33-23-27-39(28-24-33)52(36-17-9-3-10-18-36)37-19-11-4-12-20-37/h1-31H,(H,49,54)(H,50,55).
What are the key properties of 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione?
6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 743.82 g/mol, XLogP of 9.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-dioxo-3,4-bis[4-(N-phenylanilino)phenyl]pyrrol-1-yl]-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 175528416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).