4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

C45H36O — CID 118440282

About 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (PubChem CID 118440282) has the molecular formula C45H36O and a molecular weight of 592.78 g/mol. Its IUPAC name is 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• PubChem CID: 118440282
• Molecular Formula: C45H36O
• Molecular Weight: 592.78 g/mol
• Exact Mass: 592.28
• IUPAC Name: 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• SMILES: C/C(=C\C=C(/C)c1ccccc1C(C)C)c1ccc2cc(-c3cccc4c3Oc3cc5ccccc5c5cccc-4c35)ccc2c1
• InChI: InChI=1S/C45H36O/c1-28(2)36-12-7-8-13-37(36)30(4)20-19-29(3)31-21-22-33-26-35(24-23-32(33)25-31)39-15-9-18-42-41-17-10-16-40-38-14-6-5-11-34(38)27-43(44(40)41)46-45(39)42/h5-28H,1-4H3/b29-19+,30-20+
• InChIKey: GHEWWSJRJMEVKC-CZYCKNNWSA-N
• XLogP: 13.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The IUPAC name of 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (CID 118440282) is 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is C/C(=C\C=C(/C)c1ccccc1C(C)C)c1ccc2cc(-c3cccc4c3Oc3cc5ccccc5c5cccc-4c35)ccc2c1.

What is the InChIKey of 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The InChIKey is GHEWWSJRJMEVKC-CZYCKNNWSA-N. The full InChI is InChI=1S/C45H36O/c1-28(2)36-12-7-8-13-37(36)30(4)20-19-29(3)31-21-22-33-26-35(24-23-32(33)25-31)39-15-9-18-42-41-17-10-16-40-38-14-6-5-11-34(38)27-43(44(40)41)46-45(39)42/h5-28H,1-4H3/b29-19+,30-20+.

What are the key properties of 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene has a molecular weight of 592.78 g/mol, XLogP of 13.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(2E,4E)-5-(2-propan-2-ylphenyl)hexa-2,4-dien-2-yl]naphthalen-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 118440282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).