4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione

C57H48N8O2 — CID 118534056

About 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione

4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione (PubChem CID 118534056) has the molecular formula C57H48N8O2 and a molecular weight of 877.07 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 118534056
• Molecular Formula: C57H48N8O2
• Molecular Weight: 877.07 g/mol
• Exact Mass: 876.39
• IUPAC Name: 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione
• SMILES: C=Nc1c(NC)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nn(-c3ccc(N4C(=O)CC(C)(C)CC4=O)cc3)nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C57H48N8O2/c1-57(2)37-49(66)64(50(67)38-57)47-33-35-48(36-34-47)65-60-55-51(39-25-29-45(30-26-39)62(41-17-9-5-10-18-41)42-19-11-6-12-20-42)53(58-3)54(59-4)52(56(55)61-65)40-27-31-46(32-28-40)63(43-21-13-7-14-22-43)44-23-15-8-16-24-44/h5-36,59H,3,37-38H2,1-2,4H3
• InChIKey: RFUKZKQTPCLBHX-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 98.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.07
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione (CID 118534056) is 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione is C=Nc1c(NC)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nn(-c3ccc(N4C(=O)CC(C)(C)CC4=O)cc3)nc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione?

The InChIKey is RFUKZKQTPCLBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N8O2/c1-57(2)37-49(66)64(50(67)38-57)47-33-35-48(36-34-47)65-60-55-51(39-25-29-45(30-26-39)62(41-17-9-5-10-18-41)42-19-11-6-12-20-42)53(58-3)54(59-4)52(56(55)61-65)40-27-31-46(32-28-40)63(43-21-13-7-14-22-43)44-23-15-8-16-24-44/h5-36,59H,3,37-38H2,1-2,4H3.

What are the key properties of 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione?

4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione has a molecular weight of 877.07 g/mol, XLogP of 13.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-1-[4-[5-(methylamino)-6-(methylideneamino)-4,7-bis[4-(N-phenylanilino)phenyl]benzotriazol-2-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 118534056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).