N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine

C36H27N5 — CID 176881279

IUPACN-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine
SMILESCC(C)(C)c1ccc2ccc3c(N(c4ccnc5ncccc45)c4ccnc5ncccc45)ccc4ccc1c2c43
InChIInChI=1S/C36H27N5/c1-36(2,3)28-14-10-22-9-13-25-29(15-11-23-8-12-24(28)32(22)33(23)25)41(30-16-20-39-34-26(30)6-4-18-37-34)31-17-21-40-35-27(31)7-5-19-38-35/h4-21H,1-3H3
InChIKeyQXFMLKZJEKFXCP-UHFFFAOYSA-N
MW529.65 g/mol
LogP9.24
Rot. Bonds3

About N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine

N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine (PubChem CID 176881279) has the molecular formula C36H27N5 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine.

Molecular Properties

Compound NameN-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine
PubChem CID176881279
Molecular FormulaC36H27N5
Molecular Weight529.65 g/mol
Exact Mass529.23
IUPAC NameN-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine
SMILESCC(C)(C)c1ccc2ccc3c(N(c4ccnc5ncccc45)c4ccnc5ncccc45)ccc4ccc1c2c43
InChIInChI=1S/C36H27N5/c1-36(2,3)28-14-10-22-9-13-25-29(15-11-23-8-12-24(28)32(22)33(23)25)41(30-16-20-39-34-26(30)6-4-18-37-34)31-17-21-40-35-27(31)7-5-19-38-35/h4-21H,1-3H3
InChIKeyQXFMLKZJEKFXCP-UHFFFAOYSA-N
XLogP9.24
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(6-tert-butylpyren-1-yl)-N-dibenzofuran-4-yldibenzofuran-4-amine
CID 176881413
1,6-ditert-butylpyrene
CID 628771
N-(6-tert-butylpyren-1-yl)-N-carbazol-9-ylcarbazol-9-amine
CID 176881291
3-tert-butyl-1-N,1-N,6-N,6-N-tetrakis(furan-2-yl)pyrene-1,6-diamine
CID 176881179
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676
5,8-ditert-butylquinoline;ethane
CID 142102448
1-N,1-N,6-N,6-N-tetramethylpyrene-1,6-diamine
CID 11369728
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
1-N,6-N-dipyridin-2-yl-1-N,6-N-dithiophen-2-ylpyrene-1,6-diamine
CID 59309161
2-(4-tert-butylnaphthalen-1-yl)pyridine
CID 171748905
4-tert-butylpyrido[2,3-c]pyridazine
CID 59647526

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine?
The IUPAC name of N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine (CID 176881279) is N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine.
What is the SMILES notation for N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine?
The canonical SMILES for N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine is CC(C)(C)c1ccc2ccc3c(N(c4ccnc5ncccc45)c4ccnc5ncccc45)ccc4ccc1c2c43.
What is the InChIKey of N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine?
The InChIKey is QXFMLKZJEKFXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N5/c1-36(2,3)28-14-10-22-9-13-25-29(15-11-23-8-12-24(28)32(22)33(23)25)41(30-16-20-39-34-26(30)6-4-18-37-34)31-17-21-40-35-27(31)7-5-19-38-35/h4-21H,1-3H3.
What are the key properties of N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine?
N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine has a molecular weight of 529.65 g/mol, XLogP of 9.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butylpyren-1-yl)-N-(1,8-naphthyridin-4-yl)-1,8-naphthyridin-4-amine is sourced from PubChem (CID 176881279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).