1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine

C48H46N20 — CID 176876845

IUPAC1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine
SMILESCc1cncn1N(c1cc(N(n2cncc2C)n2cncc2C)c2ccc3c(N(n4cncc4C)n4cncc4C)cc(N(n4cncc4C)n4cncc4C)c4ccc1c2c43)n1cncc1C
InChIInChI=1S/C48H46N20/c1-31-15-49-23-57(31)65(58-24-50-16-32(58)2)43-13-44(66(59-25-51-17-33(59)3)60-26-52-18-34(60)4)40-11-12-42-46(68(63-29-55-21-37(63)7)64-30-56-22-38(64)8)14-45(41-10-9-39(43)47(40)48(41)42)67(61-27-53-19-35(61)5)62-28-54-20-36(62)6/h9-30H,1-8H3
InChIKeyNPOUICNOMXCFRI-UHFFFAOYSA-N
MW903.04 g/mol
LogP7.56
Rot. Bonds12

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876845) has the molecular formula C48H46N20 and a molecular weight of 903.04 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-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(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine
PubChem CID176876845
Molecular FormulaC48H46N20
Molecular Weight903.04 g/mol
Exact Mass902.42
IUPAC Name1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine
SMILESCc1cncn1N(c1cc(N(n2cncc2C)n2cncc2C)c2ccc3c(N(n4cncc4C)n4cncc4C)cc(N(n4cncc4C)n4cncc4C)c4ccc1c2c43)n1cncc1C
InChIInChI=1S/C48H46N20/c1-31-15-49-23-57(31)65(58-24-50-16-32(58)2)43-13-44(66(59-25-51-17-33(59)3)60-26-52-18-34(60)4)40-11-12-42-46(68(63-29-55-21-37(63)7)64-30-56-22-38(64)8)14-45(41-10-9-39(43)47(40)48(41)42)67(61-27-53-19-35(61)5)62-28-54-20-36(62)6/h9-30H,1-8H3
InChIKeyNPOUICNOMXCFRI-UHFFFAOYSA-N
XLogP7.56
TPSA155.52 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.04
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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(5-methylimidazol-1-yl)pyrene-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(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine (CID 176876845) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-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(5-methylimidazol-1-yl)pyrene-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(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine is Cc1cncn1N(c1cc(N(n2cncc2C)n2cncc2C)c2ccc3c(N(n4cncc4C)n4cncc4C)cc(N(n4cncc4C)n4cncc4C)c4ccc1c2c43)n1cncc1C.
What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine?
The InChIKey is NPOUICNOMXCFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N20/c1-31-15-49-23-57(31)65(58-24-50-16-32(58)2)43-13-44(66(59-25-51-17-33(59)3)60-26-52-18-34(60)4)40-11-12-42-46(68(63-29-55-21-37(63)7)64-30-56-22-38(64)8)14-45(41-10-9-39(43)47(40)48(41)42)67(61-27-53-19-35(61)5)62-28-54-20-36(62)6/h9-30H,1-8H3.
What are the key properties of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine?
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 903.04 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 20 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(5-methylimidazol-1-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).