N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine

C35H25NO2 — CID 176881364

IUPACN-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine
SMILESCC(C)c1ccc2ccc3c(N(c4ccc5occc5c4)c4ccc5occc5c4)ccc4ccc1c2c43
InChIInChI=1S/C35H25NO2/c1-21(2)28-9-3-22-5-11-30-31(12-6-23-4-10-29(28)34(22)35(23)30)36(26-7-13-32-24(19-26)15-17-37-32)27-8-14-33-25(20-27)16-18-38-33/h3-21H,1-2H3
InChIKeyWOIPGZFPNJXRKZ-UHFFFAOYSA-N
MW491.59 g/mol
LogP10.67
Rot. Bonds4

About N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine

N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine (PubChem CID 176881364) has the molecular formula C35H25NO2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine
PubChem CID176881364
Molecular FormulaC35H25NO2
Molecular Weight491.59 g/mol
Exact Mass491.19
IUPAC NameN-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine
SMILESCC(C)c1ccc2ccc3c(N(c4ccc5occc5c4)c4ccc5occc5c4)ccc4ccc1c2c43
InChIInChI=1S/C35H25NO2/c1-21(2)28-9-3-22-5-11-30-31(12-6-23-4-10-29(28)34(22)35(23)30)36(26-7-13-32-24(19-26)15-17-37-32)27-8-14-33-25(20-27)16-18-38-33/h3-21H,1-2H3
InChIKeyWOIPGZFPNJXRKZ-UHFFFAOYSA-N
XLogP10.67
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
CID 176881153
1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine
CID 176881324
1-methyl-6-propan-2-ylpyrene
CID 144975111
1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
CID 87618177
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59133312
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-di(dibenzofuran-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine
CID 58461990
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929938
N-dibenzofuran-2-yl-N-(6-fluoropyren-1-yl)dibenzofuran-2-amine
CID 176881700
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine?
The IUPAC name of N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine (CID 176881364) is N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine.
What is the SMILES notation for N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine?
The canonical SMILES for N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine is CC(C)c1ccc2ccc3c(N(c4ccc5occc5c4)c4ccc5occc5c4)ccc4ccc1c2c43.
What is the InChIKey of N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine?
The InChIKey is WOIPGZFPNJXRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25NO2/c1-21(2)28-9-3-22-5-11-30-31(12-6-23-4-10-29(28)34(22)35(23)30)36(26-7-13-32-24(19-26)15-17-37-32)27-8-14-33-25(20-27)16-18-38-33/h3-21H,1-2H3.
What are the key properties of N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine?
N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine has a molecular weight of 491.59 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine is sourced from PubChem (CID 176881364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).