4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine

C48H42N4 — CID 102141031

IUPAC4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine
SMILESCc1cccc(C)c1/N=c1/c(=N/c2c(C)cccc2C)c2cccc3c2-c2c1cccc2c(=N\c1c(C)cccc1C)/c3=N/c1c(C)cccc1C
InChIInChI=1S/C48H42N4/c1-27-15-9-16-28(2)41(27)49-45-35-23-13-25-37-39(35)40-36(46(45)50-42-29(3)17-10-18-30(42)4)24-14-26-38(40)48(52-44-33(7)21-12-22-34(44)8)47(37)51-43-31(5)19-11-20-32(43)6/h9-26H,1-8H3/b49-45+,50-46+,51-47+,52-48+
InChIKeyRQTIWRFGZPPRRE-HUJXRBPWSA-N
MW674.89 g/mol
LogP10.81
Rot. Bonds4

About 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine

4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine (PubChem CID 102141031) has the molecular formula C48H42N4 and a molecular weight of 674.89 g/mol. Its IUPAC name is 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine.

Molecular Properties

Compound Name4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine
PubChem CID102141031
Molecular FormulaC48H42N4
Molecular Weight674.89 g/mol
Exact Mass674.34
IUPAC Name4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine
SMILESCc1cccc(C)c1/N=c1/c(=N/c2c(C)cccc2C)c2cccc3c2-c2c1cccc2c(=N\c1c(C)cccc1C)/c3=N/c1c(C)cccc1C
InChIInChI=1S/C48H42N4/c1-27-15-9-16-28(2)41(27)49-45-35-23-13-25-37-39(35)40-36(46(45)50-42-29(3)17-10-18-30(42)4)24-14-26-38(40)48(52-44-33(7)21-12-22-34(44)8)47(37)51-43-31(5)19-11-20-32(43)6/h9-26H,1-8H3/b49-45+,50-46+,51-47+,52-48+
InChIKeyRQTIWRFGZPPRRE-HUJXRBPWSA-N
XLogP10.81
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 510.81
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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Related Compounds

1,5-dimethylnaphthalene
CID 162159355
(2,6-dimethylphenyl)iminotitanium(2+)
CID 11384908
2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine
CID 22638444
2-N,3-N-bis(2,6-dimethylphenyl)-1,4-dimethylpiperazine-2,3-diimine;nickel(3+)
CID 87959854
2-N,3-N-bis(2,6-dimethylphenyl)-1,4-dimethylpiperazine-2,3-diimine;nickel(2+)
CID 158655224
dichloro-(2,6-dimethylphenyl)iminovanadium
CID 11258603
CID 91446644
CID 91446644
N-(2,6-dimethylphenyl)ethanimine
CID 10993945
1,5,12-trimethyltriphenylene
CID 102264978
N-(2,6-dimethylphenyl)-2,3,4,5-tetrapropylcyclopenta-2,4-dien-1-imine
CID 10291574
N-(2,6-dimethylphenyl)-1,2,2,3-tetrakis(trimethylsilyl)-1,2,3-trisilabicyclo[1.1.1]pentan-4-imine
CID 102599168
2-N-(2,6-dimethylphenyl)-3-N-(2,4,6-trimethylphenyl)-1,4-dithiane-2,3-diimine
CID 20582762

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine?
The IUPAC name of 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine (CID 102141031) is 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine.
What is the SMILES notation for 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine?
The canonical SMILES for 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine is Cc1cccc(C)c1/N=c1/c(=N/c2c(C)cccc2C)c2cccc3c2-c2c1cccc2c(=N\c1c(C)cccc1C)/c3=N/c1c(C)cccc1C.
What is the InChIKey of 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine?
The InChIKey is RQTIWRFGZPPRRE-HUJXRBPWSA-N. The full InChI is InChI=1S/C48H42N4/c1-27-15-9-16-28(2)41(27)49-45-35-23-13-25-37-39(35)40-36(46(45)50-42-29(3)17-10-18-30(42)4)24-14-26-38(40)48(52-44-33(7)21-12-22-34(44)8)47(37)51-43-31(5)19-11-20-32(43)6/h9-26H,1-8H3/b49-45+,50-46+,51-47+,52-48+.
What are the key properties of 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine?
4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine has a molecular weight of 674.89 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N,9-N,10-N-tetrakis(2,6-dimethylphenyl)pyrene-4,5,9,10-tetraimine is sourced from PubChem (CID 102141031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).