7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine

C48H36N2O2 — CID 130181721

IUPAC7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
SMILESCOc1cccc(OC)c1-c1cc2ccc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4ccc(c1)c2c34
InChIInChI=1S/C48H36N2O2/c1-51-44-24-15-25-45(52-2)47(44)35-30-33-26-28-40-42(49(36-16-7-3-8-17-36)37-18-9-4-10-19-37)32-43(41-29-27-34(31-35)46(33)48(40)41)50(38-20-11-5-12-21-38)39-22-13-6-14-23-39/h3-32H,1-2H3
InChIKeyXEUFFTGANFNFIG-UHFFFAOYSA-N
MW672.83 g/mol
LogP13.21
Rot. Bonds9

About 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine

7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine (PubChem CID 130181721) has the molecular formula C48H36N2O2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
PubChem CID130181721
Molecular FormulaC48H36N2O2
Molecular Weight672.83 g/mol
Exact Mass672.28
IUPAC Name7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
SMILESCOc1cccc(OC)c1-c1cc2ccc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4ccc(c1)c2c34
InChIInChI=1S/C48H36N2O2/c1-51-44-24-15-25-45(52-2)47(44)35-30-33-26-28-40-42(49(36-16-7-3-8-17-36)37-18-9-4-10-19-37)32-43(41-29-27-34(31-35)46(33)48(40)41)50(38-20-11-5-12-21-38)39-22-13-6-14-23-39/h3-32H,1-2H3
InChIKeyXEUFFTGANFNFIG-UHFFFAOYSA-N
XLogP13.21
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 513.21
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

4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411842
2,3,4,5-tetramethoxy-N,N-diphenylaniline
CID 18996720
3-methoxy-N-[4-[4-[4-(N-(6-methoxynaphthalen-1-yl)anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 54527686
1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062810
N-[4-[4-(N-coronen-1-ylanilino)phenyl]phenyl]-N-phenylcoronen-1-amine;N-[4-[4-(N-perylen-2-ylanilino)phenyl]phenyl]-N-phenylperylen-2-amine;N-phenyl-N-[4-[4-(N-pyren-2-ylanilino)phenyl]phenyl]pyren-2-amine;N-phenyl-N-[4-[4-(N-tetracen-2-ylanilino)phenyl]phenyl]tetracen-2-amine;2-N,2-N,6-N,6-N-tetrakis(4-methylphenyl)naphthalene-2,6-diamine
CID 173147421
1-N,5-N-bis(4-methoxyphenyl)-1-N,5-N-bis(4-phenylphenyl)naphthalene-1,5-diamine
CID 101381671
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516667
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine (CID 130181721) is 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine is COc1cccc(OC)c1-c1cc2ccc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4ccc(c1)c2c34.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?
The InChIKey is XEUFFTGANFNFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O2/c1-51-44-24-15-25-45(52-2)47(44)35-30-33-26-28-40-42(49(36-16-7-3-8-17-36)37-18-9-4-10-19-37)32-43(41-29-27-34(31-35)46(33)48(40)41)50(38-20-11-5-12-21-38)39-22-13-6-14-23-39/h3-32H,1-2H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?
7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine has a molecular weight of 672.83 g/mol, XLogP of 13.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine is sourced from PubChem (CID 130181721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).