2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran

C45H36O — CID 167067645

About 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran

2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran (PubChem CID 167067645) has the molecular formula C45H36O and a molecular weight of 592.78 g/mol. Its IUPAC name is 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran.

Molecular Properties

• Compound Name: 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran
• PubChem CID: 167067645
• Molecular Formula: C45H36O
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.28
• IUPAC Name: 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran
• SMILES: C=C/C=C\C(=C/C)c1c(C)c(/C=C\C)c(-c2ccc3oc4c(-c5ccccc5)c(-c5ccccc5)ccc4c3c2)c2ccccc12
• InChI: InChI=1S/C45H36O/c1-5-8-18-31(7-3)42-30(4)35(17-6-2)43(38-24-16-15-23-37(38)42)34-25-28-41-40(29-34)39-27-26-36(32-19-11-9-12-20-32)44(45(39)46-41)33-21-13-10-14-22-33/h5-29H,1H2,2-4H3/b17-6-,18-8-,31-7+
• InChIKey: ORCAHBWUTTVMKC-RZOLLURTSA-N
• XLogP: 13.23
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran?

The IUPAC name of 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran (CID 167067645) is 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran.

What is the SMILES notation for 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran?

The canonical SMILES for 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran is C=C/C=C\C(=C/C)c1c(C)c(/C=C\C)c(-c2ccc3oc4c(-c5ccccc5)c(-c5ccccc5)ccc4c3c2)c2ccccc12.

What is the InChIKey of 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran?

The InChIKey is ORCAHBWUTTVMKC-RZOLLURTSA-N. The full InChI is InChI=1S/C45H36O/c1-5-8-18-31(7-3)42-30(4)35(17-6-2)43(38-24-16-15-23-37(38)42)34-25-28-41-40(29-34)39-27-26-36(32-19-11-9-12-20-32)44(45(39)46-41)33-21-13-10-14-22-33/h5-29H,1H2,2-4H3/b17-6-,18-8-,31-7+.

What are the key properties of 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran?

2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran has a molecular weight of 592.78 g/mol, XLogP of 13.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methyl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-6,7-diphenyldibenzofuran is sourced from PubChem (CID 167067645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).