2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

C58H40N2S — CID 167110158

About 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 167110158) has the molecular formula C58H40N2S and a molecular weight of 797.04 g/mol. Its IUPAC name is 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 167110158
• Molecular Formula: C58H40N2S
• Molecular Weight: 797.04 g/mol
• Exact Mass: 796.29
• IUPAC Name: 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc(-c2c(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)cc3)sc(-c3cc4c(c5ccccc35)CCCC4)c2-c2ccccc2)cc1
• InChI: InChI=1S/C58H40N2S/c1-3-14-38(15-4-1)53-54(39-16-5-2-6-17-39)58(51-36-43-18-7-8-20-44(43)46-21-10-12-24-49(46)51)61-57(53)42-29-25-37(26-30-42)45-32-33-50(48-23-11-9-22-47(45)48)52-34-31-41-28-27-40-19-13-35-59-55(40)56(41)60-52/h1-6,9-17,19,21-36H,7-8,18,20H2
• InChIKey: NGJCLZHWORUZKH-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.04
LogP ≤ 5	16.03
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-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 167110158) is 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2c(-c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)c5ccccc45)cc3)sc(-c3cc4c(c5ccccc35)CCCC4)c2-c2ccccc2)cc1.

What is the InChIKey of 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is NGJCLZHWORUZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2S/c1-3-14-38(15-4-1)53-54(39-16-5-2-6-17-39)58(51-36-43-18-7-8-20-44(43)46-21-10-12-24-49(46)51)61-57(53)42-29-25-37(26-30-42)45-32-33-50(48-23-11-9-22-47(45)48)52-34-31-41-28-27-40-19-13-35-59-55(40)56(41)60-52/h1-6,9-17,19,21-36H,7-8,18,20H2.

What are the key properties of 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 797.04 g/mol, XLogP of 16.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3,4-diphenyl-5-(1,2,3,4-tetrahydrophenanthren-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 167110158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).