(4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate

C61H45FN10O7 — CID 54184364

About (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate

(4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate (PubChem CID 54184364) has the molecular formula C61H45FN10O7 and a molecular weight of 1049.09 g/mol. Its IUPAC name is (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate.

Molecular Properties

• Compound Name: (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate
• PubChem CID: 54184364
• Molecular Formula: C61H45FN10O7
• Molecular Weight: 1049.09 g/mol
• Exact Mass: 1048.35
• IUPAC Name: (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate
• SMILES: COc1ccc(NOC=NOCc2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc(Nc4ccc(/N=N/c5c(O)ccc6cc(C(=O)Nc7ccc(C(=O)Nc8ccccc8F)cc7)ccc56)cc4)cc3)c2O)cc1
• InChI: InChI=1S/C61H45FN10O7/c1-77-47-27-25-46(26-28-47)72-79-35-63-78-34-40-33-38-12-30-50-49-6-2-4-8-52(49)66-57(50)55(38)58(59(40)74)71-69-45-23-19-42(20-24-45)64-41-17-21-44(22-18-41)68-70-56-48-29-13-39(32-37(48)14-31-54(56)73)61(76)65-43-15-10-36(11-16-43)60(75)67-53-9-5-3-7-51(53)62/h2-33,35,64,66,72-74H,34H2,1H3,(H,65,76)(H,67,75)/b63-35?,70-68+,71-69+
• InChIKey: PEBHHBSERQNTNC-UMVPJNHLSA-N
• XLogP: 15.77
• TPSA: 228.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.09
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate?

The IUPAC name of (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate (CID 54184364) is (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate.

What is the SMILES notation for (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate?

The canonical SMILES for (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate is COc1ccc(NOC=NOCc2cc3ccc4c5ccccc5[nH]c4c3c(/N=N/c3ccc(Nc4ccc(/N=N/c5c(O)ccc6cc(C(=O)Nc7ccc(C(=O)Nc8ccccc8F)cc7)ccc56)cc4)cc3)c2O)cc1.

What is the InChIKey of (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate?

The InChIKey is PEBHHBSERQNTNC-UMVPJNHLSA-N. The full InChI is InChI=1S/C61H45FN10O7/c1-77-47-27-25-46(26-28-47)72-79-35-63-78-34-40-33-38-12-30-50-49-6-2-4-8-52(49)66-57(50)55(38)58(59(40)74)71-69-45-23-19-42(20-24-45)64-41-17-21-44(22-18-41)68-70-56-48-29-13-39(32-37(48)14-31-54(56)73)61(76)65-43-15-10-36(11-16-43)60(75)67-53-9-5-3-7-51(53)62/h2-33,35,64,66,72-74H,34H2,1H3,(H,65,76)(H,67,75)/b63-35?,70-68+,71-69+.

What are the key properties of (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate?

(4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate has a molecular weight of 1049.09 g/mol, XLogP of 15.77, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyanilino) N-[[1-[[4-[4-[[6-[[4-[(2-fluorophenyl)carbamoyl]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]anilino]phenyl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]methoxy]methanimidate is sourced from PubChem (CID 54184364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).