2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid

C63H39Cl2N5O14 — CID 143599462

IUPAC2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid
SMILESNc1ccc2c(-c3ccc(-c4ccc(NCc5c(O)ccc6c(-c7cc(C(=O)O)ccc7C(=O)O)c7cc(Cl)c(=O)cc-7oc56)c5nc(CO)ccc45)cc3C(=O)O)c3cc(Cl)c(=O)cc-3oc2c1CNc1cccc2ccc(C(=O)O)nc12
InChIInChI=1S/C63H39Cl2N5O14/c64-43-20-39-52(22-50(43)73)83-58-35(11-14-45(66)41(58)24-67-46-3-1-2-27-6-15-48(63(81)82)70-56(27)46)54(39)32-8-4-28(18-38(32)62(79)80)31-12-16-47(57-33(31)10-7-30(26-71)69-57)68-25-42-49(72)17-13-36-55(37-19-29(60(75)76)5-9-34(37)61(77)78)40-21-44(65)51(74)23-53(40)84-59(36)42/h1-23,67-68,71-72H,24-26,66H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)
InChIKeyLBRCLINJVGFDBS-UHFFFAOYSA-N
MW1160.93 g/mol
LogP12.31
Rot. Bonds14

About 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid

2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid (PubChem CID 143599462) has the molecular formula C63H39Cl2N5O14 and a molecular weight of 1160.93 g/mol. Its IUPAC name is 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid.

Molecular Properties

Compound Name2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid
PubChem CID143599462
Molecular FormulaC63H39Cl2N5O14
Molecular Weight1160.93 g/mol
Exact Mass1159.19
IUPAC Name2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid
SMILESNc1ccc2c(-c3ccc(-c4ccc(NCc5c(O)ccc6c(-c7cc(C(=O)O)ccc7C(=O)O)c7cc(Cl)c(=O)cc-7oc56)c5nc(CO)ccc45)cc3C(=O)O)c3cc(Cl)c(=O)cc-3oc2c1CNc1cccc2ccc(C(=O)O)nc12
InChIInChI=1S/C63H39Cl2N5O14/c64-43-20-39-52(22-50(43)73)83-58-35(11-14-45(66)41(58)24-67-46-3-1-2-27-6-15-48(63(81)82)70-56(27)46)54(39)32-8-4-28(18-38(32)62(79)80)31-12-16-47(57-33(31)10-7-30(26-71)69-57)68-25-42-49(72)17-13-36-55(37-19-29(60(75)76)5-9-34(37)61(77)78)40-21-44(65)51(74)23-53(40)84-59(36)42/h1-23,67-68,71-72H,24-26,66H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)
InChIKeyLBRCLINJVGFDBS-UHFFFAOYSA-N
XLogP12.31
TPSA325.94 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001160.93
LogP ≤ 512.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid?
The IUPAC name of 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid (CID 143599462) is 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid.
What is the SMILES notation for 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid?
The canonical SMILES for 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid is Nc1ccc2c(-c3ccc(-c4ccc(NCc5c(O)ccc6c(-c7cc(C(=O)O)ccc7C(=O)O)c7cc(Cl)c(=O)cc-7oc56)c5nc(CO)ccc45)cc3C(=O)O)c3cc(Cl)c(=O)cc-3oc2c1CNc1cccc2ccc(C(=O)O)nc12.
What is the InChIKey of 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid?
The InChIKey is LBRCLINJVGFDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39Cl2N5O14/c64-43-20-39-52(22-50(43)73)83-58-35(11-14-45(66)41(58)24-67-46-3-1-2-27-6-15-48(63(81)82)70-56(27)46)54(39)32-8-4-28(18-38(32)62(79)80)31-12-16-47(57-33(31)10-7-30(26-71)69-57)68-25-42-49(72)17-13-36-55(37-19-29(60(75)76)5-9-34(37)61(77)78)40-21-44(65)51(74)23-53(40)84-59(36)42/h1-23,67-68,71-72H,24-26,66H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82).
What are the key properties of 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid?
2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid has a molecular weight of 1160.93 g/mol, XLogP of 12.31, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid is sourced from PubChem (CID 143599462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).