(4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole

C58H45N — CID 143920653

About (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole

(4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole (PubChem CID 143920653) has the molecular formula C58H45N and a molecular weight of 756.00 g/mol. Its IUPAC name is (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole
• PubChem CID: 143920653
• Molecular Formula: C58H45N
• Molecular Weight: 756.00 g/mol
• Exact Mass: 755.36
• IUPAC Name: (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole
• SMILES: C=CCC(/C=C\CC)=C/C.c1cc(-c2ccc3ccc4c(-c5cc6ccccc6c6ccccc56)ccc5ccc2c3c54)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C48H29N.C10H16/c1-2-13-35-33(10-1)29-44(38-15-4-3-14-37(35)38)39-25-21-31-22-26-42-36(24-20-30-23-27-43(39)48(31)47(30)42)32-11-9-12-34(28-32)49-45-18-7-5-16-40(45)41-17-6-8-19-46(41)49;1-4-7-9-10(6-3)8-5-2/h1-29H;5-7,9H,2,4,8H2,1,3H3/b;9-7-,10-6-
• InChIKey: QUACEIWAFLJFTC-WIRYTYKRSA-N
• XLogP: 16.80
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.00
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole?

The IUPAC name of (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole (CID 143920653) is (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole.

What is the SMILES notation for (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole?

The canonical SMILES for (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole is C=CCC(/C=C\CC)=C/C.c1cc(-c2ccc3ccc4c(-c5cc6ccccc6c6ccccc56)ccc5ccc2c3c54)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole?

The InChIKey is QUACEIWAFLJFTC-WIRYTYKRSA-N. The full InChI is InChI=1S/C48H29N.C10H16/c1-2-13-35-33(10-1)29-44(38-15-4-3-14-37(35)38)39-25-21-31-22-26-42-36(24-20-30-23-27-43(39)48(31)47(30)42)32-11-9-12-34(28-32)49-45-18-7-5-16-40(45)41-17-6-8-19-46(41)49;1-4-7-9-10(6-3)8-5-2/h1-29H;5-7,9H,2,4,8H2,1,3H3/b;9-7-,10-6-.

What are the key properties of (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole?

(4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole has a molecular weight of 756.00 g/mol, XLogP of 16.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,5Z)-4-ethylideneocta-1,5-diene;9-[3-(6-phenanthren-9-ylpyren-1-yl)phenyl]carbazole is sourced from PubChem (CID 143920653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).