1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene

C78H48 — CID 59391009

IUPAC1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)c5ccccc45)c4ccc5c(-c6cc7ccccc7c7ccccc67)cc(-c6ccc(-c7ccccc7)c7ccccc67)c6ccc3c4c65)c3ccccc23)cc1
InChIInChI=1S/C78H48/c1-4-20-49(21-5-1)54-36-39-65(61-32-16-12-29-58(54)61)73-47-74(66-40-37-55(50-22-6-2-7-23-50)59-30-13-17-33-62(59)66)69-44-45-71-76(72-46-52-26-10-11-27-53(52)57-28-15-19-35-64(57)72)48-75(70-43-42-68(73)77(69)78(70)71)67-41-38-56(51-24-8-3-9-25-51)60-31-14-18-34-63(60)67/h1-48H
InChIKeyTXQVNLKUMXBXLM-UHFFFAOYSA-N
MW985.24 g/mol
LogP22.02
Rot. Bonds7

About 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene

1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene (PubChem CID 59391009) has the molecular formula C78H48 and a molecular weight of 985.24 g/mol. Its IUPAC name is 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene.

Molecular Properties

Compound Name1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
PubChem CID59391009
Molecular FormulaC78H48
Molecular Weight985.24 g/mol
Exact Mass984.38
IUPAC Name1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)c5ccccc45)c4ccc5c(-c6cc7ccccc7c7ccccc67)cc(-c6ccc(-c7ccccc7)c7ccccc67)c6ccc3c4c65)c3ccccc23)cc1
InChIInChI=1S/C78H48/c1-4-20-49(21-5-1)54-36-39-65(61-32-16-12-29-58(54)61)73-47-74(66-40-37-55(50-22-6-2-7-23-50)59-30-13-17-33-62(59)66)69-44-45-71-76(72-46-52-26-10-11-27-53(52)57-28-15-19-35-64(57)72)48-75(70-43-42-68(73)77(69)78(70)71)67-41-38-56(51-24-8-3-9-25-51)60-31-14-18-34-63(60)67/h1-48H
InChIKeyTXQVNLKUMXBXLM-UHFFFAOYSA-N
XLogP22.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.24
LogP ≤ 522.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 123229055
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 158357725
1-naphthalen-1-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-naphthalen-2-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 160835629
1,3,6,8-tetra(phenanthren-9-yl)pyrene;trimethyl-[4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]naphthalen-1-yl]silane;1,3,6-tri(phenanthren-9-yl)-8-phenylpyrene
CID 160979327
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene
CID 59391228
[4-[3,8-bis(4-phenylnaphthalen-1-yl)-6-(4-trimethylsilylnaphthalen-1-yl)pyren-1-yl]naphthalen-1-yl]-trimethylsilane;1,6-dinaphthalen-1-yl-3,8-bis(4-phenylnaphthalen-1-yl)pyrene;1,6-di(phenanthren-9-yl)-3,8-bis(4-phenylnaphthalen-1-yl)pyrene
CID 162208295
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790
9-phenanthren-9-yl-2,7-bis(4-phenylnaphthalen-1-yl)phenanthrene
CID 59629319
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
CID 59391123
1,6-dinaphthalen-1-yl-3-naphthalen-2-ylpyrene;1,6-dinaphthalen-1-yl-3-phenanthren-9-ylpyrene;1,6-dinaphthalen-1-yl-3-(2-phenylphenyl)pyrene;1,6-dinaphthalen-1-yl-3-(3-phenylphenyl)pyrene;1,6-diphenyl-3-(4-phenylphenyl)pyrene
CID 159825914
1,6-diphenyl-3-(2-phenylphenyl)pyrene;1,6-diphenyl-3-(3-phenylphenyl)pyrene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;3-phenanthren-9-yl-1,6-diphenylpyrene
CID 160969963

Frequently Asked Questions

What is the IUPAC name of 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene?
The IUPAC name of 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene (CID 59391009) is 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene.
What is the SMILES notation for 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene?
The canonical SMILES for 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)c5ccccc45)c4ccc5c(-c6cc7ccccc7c7ccccc67)cc(-c6ccc(-c7ccccc7)c7ccccc67)c6ccc3c4c65)c3ccccc23)cc1.
What is the InChIKey of 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene?
The InChIKey is TXQVNLKUMXBXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48/c1-4-20-49(21-5-1)54-36-39-65(61-32-16-12-29-58(54)61)73-47-74(66-40-37-55(50-22-6-2-7-23-50)59-30-13-17-33-62(59)66)69-44-45-71-76(72-46-52-26-10-11-27-53(52)57-28-15-19-35-64(57)72)48-75(70-43-42-68(73)77(69)78(70)71)67-41-38-56(51-24-8-3-9-25-51)60-31-14-18-34-63(60)67/h1-48H.
What are the key properties of 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene?
1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene has a molecular weight of 985.24 g/mol, XLogP of 22.02, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene is sourced from PubChem (CID 59391009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).