N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide

C64H37N23O6 — CID 58527874

IUPACN-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
SMILES[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ccccn4)c3O)cc(NC(=O)c3cc4ccccc4c(/N=N/c4c([N+]#[C-])cnn4-c4ncccn4)c3O)c2)cc2ccccc12
InChIInChI=1S/C64H37N23O6/c1-66-48-33-74-86(63-69-21-11-22-70-63)58(48)83-80-52-43-17-7-4-14-36(43)26-46(55(52)89)61(92)77-40-28-39(76-60(91)45-25-35-13-3-6-16-42(35)51(54(45)88)79-82-57-38(31-65)32-73-85(57)50-19-9-10-20-68-50)29-41(30-40)78-62(93)47-27-37-15-5-8-18-44(37)53(56(47)90)81-84-59-49(67-2)34-75-87(59)64-71-23-12-24-72-64/h3-30,32-34,88-90H,(H,76,91)(H,77,92)(H,78,93)/b82-79+,83-80+,84-81+
InChIKeyMJAWAMBIAGXLSB-CTIRTQPLSA-N
MW1224.15 g/mol
LogP13.77
Rot. Bonds15

About N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide

N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 58527874) has the molecular formula C64H37N23O6 and a molecular weight of 1224.15 g/mol. Its IUPAC name is N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
PubChem CID58527874
Molecular FormulaC64H37N23O6
Molecular Weight1224.15 g/mol
Exact Mass1223.33
IUPAC NameN-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide
SMILES[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ccccn4)c3O)cc(NC(=O)c3cc4ccccc4c(/N=N/c4c([N+]#[C-])cnn4-c4ncccn4)c3O)c2)cc2ccccc12
InChIInChI=1S/C64H37N23O6/c1-66-48-33-74-86(63-69-21-11-22-70-63)58(48)83-80-52-43-17-7-4-14-36(43)26-46(55(52)89)61(92)77-40-28-39(76-60(91)45-25-35-13-3-6-16-42(35)51(54(45)88)79-82-57-38(31-65)32-73-85(57)50-19-9-10-20-68-50)29-41(30-40)78-62(93)47-27-37-15-5-8-18-44(37)53(56(47)90)81-84-59-49(67-2)34-75-87(59)64-71-23-12-24-72-64/h3-30,32-34,88-90H,(H,76,91)(H,77,92)(H,78,93)/b82-79+,83-80+,84-81+
InChIKeyMJAWAMBIAGXLSB-CTIRTQPLSA-N
XLogP13.77
TPSA372.57 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001224.15
LogP ≤ 513.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide (CID 58527874) is N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide is [C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2cc(NC(=O)c3cc4ccccc4c(/N=N/c4c(C#N)cnn4-c4ccccn4)c3O)cc(NC(=O)c3cc4ccccc4c(/N=N/c4c([N+]#[C-])cnn4-c4ncccn4)c3O)c2)cc2ccccc12.
What is the InChIKey of N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is MJAWAMBIAGXLSB-CTIRTQPLSA-N. The full InChI is InChI=1S/C64H37N23O6/c1-66-48-33-74-86(63-69-21-11-22-70-63)58(48)83-80-52-43-17-7-4-14-36(43)26-46(55(52)89)61(92)77-40-28-39(76-60(91)45-25-35-13-3-6-16-42(35)51(54(45)88)79-82-57-38(31-65)32-73-85(57)50-19-9-10-20-68-50)29-41(30-40)78-62(93)47-27-37-15-5-8-18-44(37)53(56(47)90)81-84-59-49(67-2)34-75-87(59)64-71-23-12-24-72-64/h3-30,32-34,88-90H,(H,76,91)(H,77,92)(H,78,93)/b82-79+,83-80+,84-81+.
What are the key properties of N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide?
N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 1224.15 g/mol, XLogP of 13.77, 15 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]-4-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 58527874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).