1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine

C64H46N4 — CID 23109685

IUPAC1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine
SMILESc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3ccc4c(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C64H46N4/c1-9-25-47(26-10-1)65(48-27-11-2-12-28-48)59-45-60(66(49-29-13-3-14-30-49)50-31-15-4-16-32-50)56-43-44-58-62(68(53-37-21-7-22-38-53)54-39-23-8-24-40-54)46-61(57-42-41-55(59)63(56)64(57)58)67(51-33-17-5-18-34-51)52-35-19-6-20-36-52/h1-46H
InChIKeyYODNYGZNTJWZLP-UHFFFAOYSA-N
MW871.10 g/mol
LogP18.46
Rot. Bonds12

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine (PubChem CID 23109685) has the molecular formula C64H46N4 and a molecular weight of 871.10 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine
PubChem CID23109685
Molecular FormulaC64H46N4
Molecular Weight871.10 g/mol
Exact Mass870.37
IUPAC Name1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine
SMILESc1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3ccc4c(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C64H46N4/c1-9-25-47(26-10-1)65(48-27-11-2-12-28-48)59-45-60(66(49-29-13-3-14-30-49)50-31-15-4-16-32-50)56-43-44-58-62(68(53-37-21-7-22-38-53)54-39-23-8-24-40-54)46-61(57-42-41-55(59)63(56)64(57)58)67(51-33-17-5-18-34-51)52-35-19-6-20-36-52/h1-46H
InChIKeyYODNYGZNTJWZLP-UHFFFAOYSA-N
XLogP18.46
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.10
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine?
The IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine (CID 23109685) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine.
What is the SMILES notation for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine?
The canonical SMILES for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine is c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3)c3ccc4c(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine?
The InChIKey is YODNYGZNTJWZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N4/c1-9-25-47(26-10-1)65(48-27-11-2-12-28-48)59-45-60(66(49-29-13-3-14-30-49)50-31-15-4-16-32-50)56-43-44-58-62(68(53-37-21-7-22-38-53)54-39-23-8-24-40-54)46-61(57-42-41-55(59)63(56)64(57)58)67(51-33-17-5-18-34-51)52-35-19-6-20-36-52/h1-46H.
What are the key properties of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine?
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine has a molecular weight of 871.10 g/mol, XLogP of 18.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis-phenylpyrene-1,3,6,8-tetramine is sourced from PubChem (CID 23109685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).