9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene

C126H78 — CID 23530038

About 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene

9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene (PubChem CID 23530038) has the molecular formula C126H78 and a molecular weight of 1592.01 g/mol. Its IUPAC name is 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene.

Molecular Properties

• Compound Name: 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
• PubChem CID: 23530038
• Molecular Formula: C126H78
• Molecular Weight: 1592.01 g/mol
• Exact Mass: 1590.61
• IUPAC Name: 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
• SMILES: c1ccc2c(c1)cc(-c1ccc(-c3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc1)c1ccccc12
• InChI: InChI=1S/C126H78/c1-7-31-97-91(25-1)73-115(109-43-19-13-37-103(97)109)79-49-61-85(62-50-79)121-122(86-63-51-80(52-64-86)116-74-92-26-2-8-32-98(92)104-38-14-20-44-110(104)116)124(88-67-55-82(56-68-88)118-76-94-28-4-10-34-100(94)106-40-16-22-46-112(106)118)126(90-71-59-84(60-72-90)120-78-96-30-6-12-36-102(96)108-42-18-24-48-114(108)120)125(89-69-57-83(58-70-89)119-77-95-29-5-11-35-101(95)107-41-17-23-47-113(107)119)123(121)87-65-53-81(54-66-87)117-75-93-27-3-9-33-99(93)105-39-15-21-45-111(105)117/h1-78H
• InChIKey: GITAUHPSRLVYMF-UHFFFAOYSA-N
• XLogP: 35.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1592.01
LogP ≤ 5	35.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene?

The IUPAC name of 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene (CID 23530038) is 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene.

What is the SMILES notation for 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene?

The canonical SMILES for 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene is c1ccc2c(c1)cc(-c1ccc(-c3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c3-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc1)c1ccccc12.

What is the InChIKey of 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene?

The InChIKey is GITAUHPSRLVYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H78/c1-7-31-97-91(25-1)73-115(109-43-19-13-37-103(97)109)79-49-61-85(62-50-79)121-122(86-63-51-80(52-64-86)116-74-92-26-2-8-32-98(92)104-38-14-20-44-110(104)116)124(88-67-55-82(56-68-88)118-76-94-28-4-10-34-100(94)106-40-16-22-46-112(106)118)126(90-71-59-84(60-72-90)120-78-96-30-6-12-36-102(96)108-42-18-24-48-114(108)120)125(89-69-57-83(58-70-89)119-77-95-29-5-11-35-101(95)107-41-17-23-47-113(107)119)123(121)87-65-53-81(54-66-87)117-75-93-27-3-9-33-99(93)105-39-15-21-45-111(105)117/h1-78H.

What are the key properties of 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene?

9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene has a molecular weight of 1592.01 g/mol, XLogP of 35.53, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene is sourced from PubChem (CID 23530038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).