(1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine

C53H43N3 — CID 142384949

About (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine

(1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine (PubChem CID 142384949) has the molecular formula C53H43N3 and a molecular weight of 721.95 g/mol. Its IUPAC name is (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine
• PubChem CID: 142384949
• Molecular Formula: C53H43N3
• Molecular Weight: 721.95 g/mol
• Exact Mass: 721.35
• IUPAC Name: (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine
• SMILES: C/C=C\C(=C/N)C1(C2C=CC=CC2C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)cccc21
• InChI: InChI=1S/C53H43N3/c1-3-17-43(35-54)53(46-29-12-10-18-36(46)2)47-30-13-11-27-45(47)51-44(28-16-31-48(51)53)41-25-14-23-39(32-41)40-24-15-26-42(33-40)52-55-49(37-19-6-4-7-20-37)34-50(56-52)38-21-8-5-9-22-38/h3-36,46H,54H2,1-2H3/b17-3-,43-35+
• InChIKey: CJMGBDNCKVZMGH-SKDHNQQWSA-N
• XLogP: 12.88
• TPSA: 51.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.95
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine?

The IUPAC name of (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine (CID 142384949) is (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine.

What is the SMILES notation for (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine?

The canonical SMILES for (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine is C/C=C\C(=C/N)C1(C2C=CC=CC2C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)cccc21.

What is the InChIKey of (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine?

The InChIKey is CJMGBDNCKVZMGH-SKDHNQQWSA-N. The full InChI is InChI=1S/C53H43N3/c1-3-17-43(35-54)53(46-29-12-10-18-36(46)2)47-30-13-11-27-45(47)51-44(28-16-31-48(51)53)41-25-14-23-39(32-41)40-24-15-26-42(33-40)52-55-49(37-19-6-4-7-20-37)34-50(56-52)38-21-8-5-9-22-38/h3-36,46H,54H2,1-2H3/b17-3-,43-35+.

What are the key properties of (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine?

(1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine has a molecular weight of 721.95 g/mol, XLogP of 12.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-(6-methylcyclohexa-2,4-dien-1-yl)fluoren-9-yl]penta-1,3-dien-1-amine is sourced from PubChem (CID 142384949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).