4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid

C114H108N21O12P7S4 — CID 177442963

IUPAC4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid
SMILESCN(/N=C\c1ccc(C(=O)O)cc1)P(=S)(N=P(c1ccccc1)(c1ccccc1)c1ccc(/C=N/N(C)P(=S)(N(C)/N=C/c2ccc(P(=NP(=S)(N(C)/N=C\c3ccc(C(=O)O)cc3)N(C)/N=C/c3ccc(C(=O)O)cc3)(c3ccccc3)c3ccccc3)cc2)N(C)/N=C/c2ccc(P(=NP(=S)(N(C)/N=C/c3ccc(C(=O)O)cc3)N(C)/N=C/c3ccc(C(=O)O)cc3)(c3ccccc3)c3ccccc3)cc2)cc1)N(C)/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C114H108N21O12P7S4/c1-127(115-76-85-40-58-94(59-41-85)109(136)137)151(155,128(2)116-77-86-42-60-95(61-43-86)110(138)139)124-148(100-28-16-10-17-29-100,101-30-18-11-19-31-101)106-70-52-91(53-71-106)82-121-133(7)154(158,134(8)122-83-92-54-72-107(73-55-92)149(102-32-20-12-21-33-102,103-34-22-13-23-35-103)125-152(156,129(3)117-78-87-44-62-96(63-45-87)111(140)141)130(4)118-79-88-46-64-97(65-47-88)112(142)143)135(9)123-84-93-56-74-108(75-57-93)150(104-36-24-14-25-37-104,105-38-26-15-27-39-105)126-153(157,131(5)119-80-89-48-66-98(67-49-89)113(144)145)132(6)120-81-90-50-68-99(69-51-90)114(146)147/h10-84H,1-9H3,(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)/b115-76-,116-77+,117-78-,118-79+,119-80+,120-81+,121-82+,122-83+,123-84+
InChIKeyOSKNXVATYMJVGX-SWECIKPPSA-N
MW2309.34 g/mol
LogP20.20
Rot. Bonds45

About 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid

4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid (PubChem CID 177442963) has the molecular formula C114H108N21O12P7S4 and a molecular weight of 2309.34 g/mol. Its IUPAC name is 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid
PubChem CID177442963
Molecular FormulaC114H108N21O12P7S4
Molecular Weight2309.34 g/mol
Exact Mass2307.55
IUPAC Name4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid
SMILESCN(/N=C\c1ccc(C(=O)O)cc1)P(=S)(N=P(c1ccccc1)(c1ccccc1)c1ccc(/C=N/N(C)P(=S)(N(C)/N=C/c2ccc(P(=NP(=S)(N(C)/N=C\c3ccc(C(=O)O)cc3)N(C)/N=C/c3ccc(C(=O)O)cc3)(c3ccccc3)c3ccccc3)cc2)N(C)/N=C/c2ccc(P(=NP(=S)(N(C)/N=C/c3ccc(C(=O)O)cc3)N(C)/N=C/c3ccc(C(=O)O)cc3)(c3ccccc3)c3ccccc3)cc2)cc1)N(C)/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C114H108N21O12P7S4/c1-127(115-76-85-40-58-94(59-41-85)109(136)137)151(155,128(2)116-77-86-42-60-95(61-43-86)110(138)139)124-148(100-28-16-10-17-29-100,101-30-18-11-19-31-101)106-70-52-91(53-71-106)82-121-133(7)154(158,134(8)122-83-92-54-72-107(73-55-92)149(102-32-20-12-21-33-102,103-34-22-13-23-35-103)125-152(156,129(3)117-78-87-44-62-96(63-45-87)111(140)141)130(4)118-79-88-46-64-97(65-47-88)112(142)143)135(9)123-84-93-56-74-108(75-57-93)150(104-36-24-14-25-37-104,105-38-26-15-27-39-105)126-153(157,131(5)119-80-89-48-66-98(67-49-89)113(144)145)132(6)120-81-90-50-68-99(69-51-90)114(146)147/h10-84H,1-9H3,(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)/b115-76-,116-77+,117-78-,118-79+,119-80+,120-81+,121-82+,122-83+,123-84+
InChIKeyOSKNXVATYMJVGX-SWECIKPPSA-N
XLogP20.20
TPSA401.28 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds45
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002309.34
LogP ≤ 520.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid (CID 177442963) is 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid is CN(/N=C\c1ccc(C(=O)O)cc1)P(=S)(N=P(c1ccccc1)(c1ccccc1)c1ccc(/C=N/N(C)P(=S)(N(C)/N=C/c2ccc(P(=NP(=S)(N(C)/N=C\c3ccc(C(=O)O)cc3)N(C)/N=C/c3ccc(C(=O)O)cc3)(c3ccccc3)c3ccccc3)cc2)N(C)/N=C/c2ccc(P(=NP(=S)(N(C)/N=C/c3ccc(C(=O)O)cc3)N(C)/N=C/c3ccc(C(=O)O)cc3)(c3ccccc3)c3ccccc3)cc2)cc1)N(C)/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid?
The InChIKey is OSKNXVATYMJVGX-SWECIKPPSA-N. The full InChI is InChI=1S/C114H108N21O12P7S4/c1-127(115-76-85-40-58-94(59-41-85)109(136)137)151(155,128(2)116-77-86-42-60-95(61-43-86)110(138)139)124-148(100-28-16-10-17-29-100,101-30-18-11-19-31-101)106-70-52-91(53-71-106)82-121-133(7)154(158,134(8)122-83-92-54-72-107(73-55-92)149(102-32-20-12-21-33-102,103-34-22-13-23-35-103)125-152(156,129(3)117-78-87-44-62-96(63-45-87)111(140)141)130(4)118-79-88-46-64-97(65-47-88)112(142)143)135(9)123-84-93-56-74-108(75-57-93)150(104-36-24-14-25-37-104,105-38-26-15-27-39-105)126-153(157,131(5)119-80-89-48-66-98(67-49-89)113(144)145)132(6)120-81-90-50-68-99(69-51-90)114(146)147/h10-84H,1-9H3,(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)/b115-76-,116-77+,117-78-,118-79+,119-80+,120-81+,121-82+,122-83+,123-84+.
What are the key properties of 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid?
4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid has a molecular weight of 2309.34 g/mol, XLogP of 20.20, 45 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 177442963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).