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N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline

C33H34N2 — CID 153345248

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline
SMILESCC(C)C1=CCC=C1C(Nc1ccccc1C(C)C)c1cccc(-c2cccc3ccccc23)n1
InChIInChI=1S/C33H34N2/c1-22(2)25-16-10-18-29(25)33(35-30-19-8-7-14-26(30)23(3)4)32-21-11-20-31(34-32)28-17-9-13-24-12-5-6-15-27(24)28/h5-9,11-23,33,35H,10H2,1-4H3
InChIKeyDXMGWQDPAUSIJL-UHFFFAOYSA-N
MW458.65 g/mol
LogP9.09
Rot. Bonds7

About N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline

N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline (PubChem CID 153345248) has the molecular formula C33H34N2 and a molecular weight of 458.65 g/mol. Its IUPAC name is N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline
PubChem CID153345248
Molecular FormulaC33H34N2
Molecular Weight458.65 g/mol
Exact Mass458.27
IUPAC NameN-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline
SMILESCC(C)C1=CCC=C1C(Nc1ccccc1C(C)C)c1cccc(-c2cccc3ccccc23)n1
InChIInChI=1S/C33H34N2/c1-22(2)25-16-10-18-29(25)33(35-30-19-8-7-14-26(30)23(3)4)32-21-11-20-31(34-32)28-17-9-13-24-12-5-6-15-27(24)28/h5-9,11-23,33,35H,10H2,1-4H3
InChIKeyDXMGWQDPAUSIJL-UHFFFAOYSA-N
XLogP9.09
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline?
The IUPAC name of N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline (CID 153345248) is N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline.
What is the SMILES notation for N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline?
The canonical SMILES for N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline is CC(C)C1=CCC=C1C(Nc1ccccc1C(C)C)c1cccc(-c2cccc3ccccc23)n1.
What is the InChIKey of N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline?
The InChIKey is DXMGWQDPAUSIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2/c1-22(2)25-16-10-18-29(25)33(35-30-19-8-7-14-26(30)23(3)4)32-21-11-20-31(34-32)28-17-9-13-24-12-5-6-15-27(24)28/h5-9,11-23,33,35H,10H2,1-4H3.
What are the key properties of N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline?
N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline has a molecular weight of 458.65 g/mol, XLogP of 9.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-naphthalen-1-yl-2-pyridinyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)methyl]-2-propan-2-ylaniline is sourced from PubChem (CID 153345248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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