2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

C51H44N2S — CID 167110356

About 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 167110356) has the molecular formula C51H44N2S and a molecular weight of 716.99 g/mol. Its IUPAC name is 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 167110356
• Molecular Formula: C51H44N2S
• Molecular Weight: 716.99 g/mol
• Exact Mass: 716.32
• IUPAC Name: 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: C/C=C(\CCCC)c1c(C2=CCCCC2)sc(-c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)cc2)c1-c1ccccc1
• InChI: InChI=1S/C51H44N2S/c1-3-5-15-34(4-2)46-47(36-16-8-6-9-17-36)51(54-50(46)39-18-10-7-11-19-39)40-27-23-35(24-28-40)41-30-31-44(43-22-13-12-21-42(41)43)45-32-29-38-26-25-37-20-14-33-52-48(37)49(38)53-45/h4,6,8-9,12-14,16-18,20-33H,3,5,7,10-11,15,19H2,1-2H3/b34-4+
• InChIKey: YAUIXTJYMQDJBR-NADDPRAOSA-N
• XLogP: 15.22
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.99
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 167110356) is 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is C/C=C(\CCCC)c1c(C2=CCCCC2)sc(-c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)cc2)c1-c1ccccc1.

What is the InChIKey of 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is YAUIXTJYMQDJBR-NADDPRAOSA-N. The full InChI is InChI=1S/C51H44N2S/c1-3-5-15-34(4-2)46-47(36-16-8-6-9-17-36)51(54-50(46)39-18-10-7-11-19-39)40-27-23-35(24-28-40)41-30-31-44(43-22-13-12-21-42(41)43)45-32-29-38-26-25-37-20-14-33-52-48(37)49(38)53-45/h4,6,8-9,12-14,16-18,20-33H,3,5,7,10-11,15,19H2,1-2H3/b34-4+.

What are the key properties of 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 716.99 g/mol, XLogP of 15.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-(cyclohexen-1-yl)-4-[(E)-hept-2-en-3-yl]-3-phenylthiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 167110356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).