methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate

C53H55N4O5P — CID 122363379

IUPACmethyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate
SMILESCCN(CC)c1ccc2c(c1)OC1=CC(N(CC)CC)C=CC1=C2c1ccccc1C(=O)N1CCN(C(=O)c2ccc(C(=O)OC)c(P(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C53H55N4O5P/c1-6-54(7-2)38-25-28-44-47(35-38)62-48-36-39(55(8-3)9-4)26-29-45(48)50(44)42-22-16-17-23-43(42)52(59)57-32-30-56(31-33-57)51(58)37-24-27-46(53(60)61-5)49(34-37)63(40-18-12-10-13-19-40)41-20-14-11-15-21-41/h10-29,34-36,38H,6-9,30-33H2,1-5H3
InChIKeyVJZZAYGCJOAZRL-UHFFFAOYSA-N
MW859.02 g/mol
LogP8.03
Rot. Bonds13

About methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate

methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate (PubChem CID 122363379) has the molecular formula C53H55N4O5P and a molecular weight of 859.02 g/mol. Its IUPAC name is methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate
PubChem CID122363379
Molecular FormulaC53H55N4O5P
Molecular Weight859.02 g/mol
Exact Mass858.39
IUPAC Namemethyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate
SMILESCCN(CC)c1ccc2c(c1)OC1=CC(N(CC)CC)C=CC1=C2c1ccccc1C(=O)N1CCN(C(=O)c2ccc(C(=O)OC)c(P(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C53H55N4O5P/c1-6-54(7-2)38-25-28-44-47(35-38)62-48-36-39(55(8-3)9-4)26-29-45(48)50(44)42-22-16-17-23-43(42)52(59)57-32-30-56(31-33-57)51(58)37-24-27-46(53(60)61-5)49(34-37)63(40-18-12-10-13-19-40)41-20-14-11-15-21-41/h10-29,34-36,38H,6-9,30-33H2,1-5H3
InChIKeyVJZZAYGCJOAZRL-UHFFFAOYSA-N
XLogP8.03
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.02
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate with MolForge

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Related Compounds

2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
octadecyl 2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoate
CID 122227080
9-[2-[(4-butylpiperazin-1-yl)methyl]phenyl]-3-N,3-N,6-N,6-N-tetraethyl-3H-xanthene-3,6-diamine
CID 90224470
perchloryl 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoate
CID 88611917
(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate
CID 177387657
methyl 2-[[4-(dimethylamino)phenyl]-phenylphosphanyl]benzoate
CID 102464983
benzoic acid;methyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
CID 175238314
6-azidohexyl 2-[6-(diethylamino)-3H-xanthen-9-yl]benzoate
CID 89429416
[9-(diethylamino)-12,14-bis(2-methoxycarbonylphenyl)-13-methyl-13H-chromeno[3,2-b]xanthen-3-ylidene]-diethylazanium
CID 177435303
methyl 4-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate
CID 59766031
methyl 4-(diethylamino)-2-hydroxybenzoate
CID 18402115
4-[[4-[(2-amino-6-chloropyrimidin-4-yl)oxymethyl]phenyl]methylcarbamoyl]-2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]benzoic acid
CID 143553304

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate?
The IUPAC name of methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate (CID 122363379) is methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate.
What is the SMILES notation for methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate?
The canonical SMILES for methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate is CCN(CC)c1ccc2c(c1)OC1=CC(N(CC)CC)C=CC1=C2c1ccccc1C(=O)N1CCN(C(=O)c2ccc(C(=O)OC)c(P(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate?
The InChIKey is VJZZAYGCJOAZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55N4O5P/c1-6-54(7-2)38-25-28-44-47(35-38)62-48-36-39(55(8-3)9-4)26-29-45(48)50(44)42-22-16-17-23-43(42)52(59)57-32-30-56(31-33-57)51(58)37-24-27-46(53(60)61-5)49(34-37)63(40-18-12-10-13-19-40)41-20-14-11-15-21-41/h10-29,34-36,38H,6-9,30-33H2,1-5H3.
What are the key properties of methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate?
methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate has a molecular weight of 859.02 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate is sourced from PubChem (CID 122363379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).