1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene

C64H38 — CID 169303179

IUPAC1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene
SMILESc1ccc(-c2ccccc2-c2cccc3c(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)c5ccccc5c4)cc23)cc1
InChIInChI=1S/C64H38/c1-2-11-39(12-3-1)49-18-6-7-20-51(49)52-21-10-22-53-59(52)37-48(38-60(53)55-32-28-45-26-24-41-15-9-17-43-30-34-57(55)64(45)62(41)43)47-35-46-13-4-5-19-50(46)58(36-47)54-31-27-44-25-23-40-14-8-16-42-29-33-56(54)63(44)61(40)42/h1-38H
InChIKeyXWDNYDZGBCQFTA-UHFFFAOYSA-N
MW807.01 g/mol
LogP18.12
Rot. Bonds5

About 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene

1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene (PubChem CID 169303179) has the molecular formula C64H38 and a molecular weight of 807.01 g/mol. Its IUPAC name is 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene.

Molecular Properties

Compound Name1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene
PubChem CID169303179
Molecular FormulaC64H38
Molecular Weight807.01 g/mol
Exact Mass806.30
IUPAC Name1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene
SMILESc1ccc(-c2ccccc2-c2cccc3c(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)c5ccccc5c4)cc23)cc1
InChIInChI=1S/C64H38/c1-2-11-39(12-3-1)49-18-6-7-20-51(49)52-21-10-22-53-59(52)37-48(38-60(53)55-32-28-45-26-24-41-15-9-17-43-30-34-57(55)64(45)62(41)43)47-35-46-13-4-5-19-50(46)58(36-47)54-31-27-44-25-23-40-14-8-16-42-29-33-56(54)63(44)61(40)42/h1-38H
InChIKeyXWDNYDZGBCQFTA-UHFFFAOYSA-N
XLogP18.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 518.12
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene?
The IUPAC name of 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene (CID 169303179) is 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene.
What is the SMILES notation for 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene?
The canonical SMILES for 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene is c1ccc(-c2ccccc2-c2cccc3c(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)c5ccccc5c4)cc23)cc1.
What is the InChIKey of 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene?
The InChIKey is XWDNYDZGBCQFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38/c1-2-11-39(12-3-1)49-18-6-7-20-51(49)52-21-10-22-53-59(52)37-48(38-60(53)55-32-28-45-26-24-41-15-9-17-43-30-34-57(55)64(45)62(41)43)47-35-46-13-4-5-19-50(46)58(36-47)54-31-27-44-25-23-40-14-8-16-42-29-33-56(54)63(44)61(40)42/h1-38H.
What are the key properties of 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene?
1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene has a molecular weight of 807.01 g/mol, XLogP of 18.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(2-phenylphenyl)-4-pyren-1-ylnaphthalen-2-yl]naphthalen-1-yl]pyrene is sourced from PubChem (CID 169303179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).