N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine

C63H45N — CID 89078722

About N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine

N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine (PubChem CID 89078722) has the molecular formula C63H45N and a molecular weight of 816.06 g/mol. Its IUPAC name is N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
• PubChem CID: 89078722
• Molecular Formula: C63H45N
• Molecular Weight: 816.06 g/mol
• Exact Mass: 815.36
• IUPAC Name: N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
• SMILES: C=C(/C=C\C=C/C)c1c2ccccc2c(-c2ccc(N(c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c3cccc4ccccc34)cc2)c2ccccc12
• InChI: InChI=1S/C63H45N/c1-3-4-6-20-43(2)60-51-26-11-13-28-53(51)62(54-29-14-12-27-52(54)60)46-35-39-48(40-36-46)64(59-34-19-24-44-21-9-10-25-50(44)59)49-41-37-47(38-42-49)63-57-32-17-15-30-55(57)61(45-22-7-5-8-23-45)56-31-16-18-33-58(56)63/h3-42H,2H2,1H3/b4-3-,20-6-
• InChIKey: IMOINNMWMJJCTN-LISYKCSRSA-N
• XLogP: 18.07
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.06
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine?

The IUPAC name of N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine (CID 89078722) is N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine.

What is the SMILES notation for N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine?

The canonical SMILES for N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine is C=C(/C=C\C=C/C)c1c2ccccc2c(-c2ccc(N(c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c3cccc4ccccc34)cc2)c2ccccc12.

What is the InChIKey of N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine?

The InChIKey is IMOINNMWMJJCTN-LISYKCSRSA-N. The full InChI is InChI=1S/C63H45N/c1-3-4-6-20-43(2)60-51-26-11-13-28-53(51)62(54-29-14-12-27-52(54)60)46-35-39-48(40-36-46)64(59-34-19-24-44-21-9-10-25-50(44)59)49-41-37-47(38-42-49)63-57-32-17-15-30-55(57)61(45-22-7-5-8-23-45)56-31-16-18-33-58(56)63/h3-42H,2H2,1H3/b4-3-,20-6-.

What are the key properties of N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine?

N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine has a molecular weight of 816.06 g/mol, XLogP of 18.07, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 89078722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).