9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine

C79H64N2 — CID 20816635

About 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine

9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine (PubChem CID 20816635) has the molecular formula C79H64N2 and a molecular weight of 1041.39 g/mol. Its IUPAC name is 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine.

Molecular Properties

• Compound Name: 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine
• PubChem CID: 20816635
• Molecular Formula: C79H64N2
• Molecular Weight: 1041.39 g/mol
• Exact Mass: 1040.51
• IUPAC Name: 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine
• SMILES: Cc1ccc(C(=Cc2ccc(N(c3ccc(C)cc3)c3ccc4c5c(C)ccc6c(N(c7ccc(C)cc7)c7ccc(/C=C(/c8ccccc8)c8ccc(C)cc8)cc7)ccc(c7c(C)ccc3c47)c65)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C79H64N2/c1-51-13-29-61(30-14-51)72(60-11-9-8-10-12-60)49-58-25-39-66(40-26-58)80(64-35-19-54(4)20-36-64)74-47-45-70-77-57(7)24-44-69-75(48-46-71(79(69)77)76-56(6)23-43-68(74)78(70)76)81(65-37-21-55(5)22-38-65)67-41-27-59(28-42-67)50-73(62-31-15-52(2)16-32-62)63-33-17-53(3)18-34-63/h8-50H,1-7H3/b72-49-
• InChIKey: YSFJQFQNPRNCBE-CTGVRNEKSA-N
• XLogP: 22.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.39
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine?

The IUPAC name of 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine (CID 20816635) is 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine.

What is the SMILES notation for 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine?

The canonical SMILES for 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine is Cc1ccc(C(=Cc2ccc(N(c3ccc(C)cc3)c3ccc4c5c(C)ccc6c(N(c7ccc(C)cc7)c7ccc(/C=C(/c8ccccc8)c8ccc(C)cc8)cc7)ccc(c7c(C)ccc3c47)c65)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine?

The InChIKey is YSFJQFQNPRNCBE-CTGVRNEKSA-N. The full InChI is InChI=1S/C79H64N2/c1-51-13-29-61(30-14-51)72(60-11-9-8-10-12-60)49-58-25-39-66(40-26-58)80(64-35-19-54(4)20-36-64)74-47-45-70-77-57(7)24-44-69-75(48-46-71(79(69)77)76-56(6)23-43-68(74)78(70)76)81(65-37-21-55(5)22-38-65)67-41-27-59(28-42-67)50-73(62-31-15-52(2)16-32-62)63-33-17-53(3)18-34-63/h8-50H,1-7H3/b72-49-.

What are the key properties of 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine?

9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine has a molecular weight of 1041.39 g/mol, XLogP of 22.01, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-6,12-dimethyl-3-N,9-N-bis(4-methylphenyl)-3-N-[4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]phenyl]perylene-3,9-diamine is sourced from PubChem (CID 20816635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).