[[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid

C70H89N12O9P — CID 59057537

IUPAC[[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid
SMILESCCN(CCCCNCCN(CC)c1ccc(C(=CC=CC(OP(=O)(O)C(=O)O)(c2ccc(N(C)C)cc2)c2ccc(N(CC)CCNCCCCN(CC)c3ccc4c(=O)[nH][nH]c(=O)c4c3)cc2)c2ccc(N(C)C)cc2)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C70H89N12O9P/c1-9-79(58-35-37-61-63(48-58)67(85)75-73-65(61)83)44-15-13-40-71-42-46-81(11-3)56-29-21-51(22-30-56)60(50-19-27-54(28-20-50)77(5)6)18-17-39-70(91-92(89,90)69(87)88,52-23-31-55(32-24-52)78(7)8)53-25-33-57(34-26-53)82(12-4)47-43-72-41-14-16-45-80(10-2)59-36-38-62-64(49-59)68(86)76-74-66(62)84/h17-39,48-49,71-72H,9-16,40-47H2,1-8H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,87,88)(H,89,90)
InChIKeyYJDCKDSMAYTYOI-UHFFFAOYSA-N
MW1273.53 g/mol
LogP10.14
Rot. Bonds35

About [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid

[[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid (PubChem CID 59057537) has the molecular formula C70H89N12O9P and a molecular weight of 1273.53 g/mol. Its IUPAC name is [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid.

Molecular Properties

Compound Name[[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid
PubChem CID59057537
Molecular FormulaC70H89N12O9P
Molecular Weight1273.53 g/mol
Exact Mass1272.66
IUPAC Name[[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid
SMILESCCN(CCCCNCCN(CC)c1ccc(C(=CC=CC(OP(=O)(O)C(=O)O)(c2ccc(N(C)C)cc2)c2ccc(N(CC)CCNCCCCN(CC)c3ccc4c(=O)[nH][nH]c(=O)c4c3)cc2)c2ccc(N(C)C)cc2)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1
InChIInChI=1S/C70H89N12O9P/c1-9-79(58-35-37-61-63(48-58)67(85)75-73-65(61)83)44-15-13-40-71-42-46-81(11-3)56-29-21-51(22-30-56)60(50-19-27-54(28-20-50)77(5)6)18-17-39-70(91-92(89,90)69(87)88,52-23-31-55(32-24-52)78(7)8)53-25-33-57(34-26-53)82(12-4)47-43-72-41-14-16-45-80(10-2)59-36-38-62-64(49-59)68(86)76-74-66(62)84/h17-39,48-49,71-72H,9-16,40-47H2,1-8H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,87,88)(H,89,90)
InChIKeyYJDCKDSMAYTYOI-UHFFFAOYSA-N
XLogP10.14
TPSA258.77 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001273.53
LogP ≤ 510.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid with MolForge

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Related Compounds

N'-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]butanediamide
CID 123191277
5-[4-(dimethylamino)phenyl]-N-(1-oxo-2H-isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 90827875
N'-ethyl-N'-(4-fluorophenyl)-N-(3-methoxypropyl)ethane-1,2-diamine
CID 62555031
1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate
CID 88625923
4-[1-[4-(dipropylamino)phenyl]-6,6-diphenylhexa-1,3,5-trienyl]-N,N-dipropylaniline
CID 59989781
N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 62554048
N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butyl]-3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzamide
CID 58462545
CID 173341726
CID 173341726
2-[4-(dimethylamino)phenyl]-2-methylbutanal
CID 24822543
N'-ethyl-N-heptyl-N'-phenylethane-1,2-diamine
CID 54806414
4-(dimethylamino)-N-pentylbenzamide
CID 21064504
6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione
CID 11716497

Frequently Asked Questions

What is the IUPAC name of [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid?
The IUPAC name of [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid (CID 59057537) is [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid.
What is the SMILES notation for [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid?
The canonical SMILES for [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid is CCN(CCCCNCCN(CC)c1ccc(C(=CC=CC(OP(=O)(O)C(=O)O)(c2ccc(N(C)C)cc2)c2ccc(N(CC)CCNCCCCN(CC)c3ccc4c(=O)[nH][nH]c(=O)c4c3)cc2)c2ccc(N(C)C)cc2)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1.
What is the InChIKey of [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid?
The InChIKey is YJDCKDSMAYTYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H89N12O9P/c1-9-79(58-35-37-61-63(48-58)67(85)75-73-65(61)83)44-15-13-40-71-42-46-81(11-3)56-29-21-51(22-30-56)60(50-19-27-54(28-20-50)77(5)6)18-17-39-70(91-92(89,90)69(87)88,52-23-31-55(32-24-52)78(7)8)53-25-33-57(34-26-53)82(12-4)47-43-72-41-14-16-45-80(10-2)59-36-38-62-64(49-59)68(86)76-74-66(62)84/h17-39,48-49,71-72H,9-16,40-47H2,1-8H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,87,88)(H,89,90).
What are the key properties of [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid?
[[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid has a molecular weight of 1273.53 g/mol, XLogP of 10.14, 35 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,5-bis[4-(dimethylamino)phenyl]-1,5-bis[4-[2-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]butylamino]ethyl-ethylamino]phenyl]penta-2,4-dienoxy]-hydroxyphosphoryl]formic acid is sourced from PubChem (CID 59057537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).