1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine

C33H45N — CID 158631421

IUPAC1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine
SMILESCCc1cccc(CC)c1N1C(C)C(c2c(C(C)C)ccc3ccc(C(C)C)cc23)CC1(C)C
InChIInChI=1S/C33H45N/c1-10-24-13-12-14-25(11-2)32(24)34-23(7)30(20-33(34,8)9)31-28(22(5)6)18-17-26-15-16-27(21(3)4)19-29(26)31/h12-19,21-23,30H,10-11,20H2,1-9H3
InChIKeyPVHHWLWQTAAUEW-UHFFFAOYSA-N
MW455.73 g/mol
LogP9.37
Rot. Bonds6

About 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine

1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine (PubChem CID 158631421) has the molecular formula C33H45N and a molecular weight of 455.73 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine
PubChem CID158631421
Molecular FormulaC33H45N
Molecular Weight455.73 g/mol
Exact Mass455.36
IUPAC Name1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine
SMILESCCc1cccc(CC)c1N1C(C)C(c2c(C(C)C)ccc3ccc(C(C)C)cc23)CC1(C)C
InChIInChI=1S/C33H45N/c1-10-24-13-12-14-25(11-2)32(24)34-23(7)30(20-33(34,8)9)31-28(22(5)6)18-17-26-15-16-27(21(3)4)19-29(26)31/h12-19,21-23,30H,10-11,20H2,1-9H3
InChIKeyPVHHWLWQTAAUEW-UHFFFAOYSA-N
XLogP9.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.73
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine?
The IUPAC name of 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine (CID 158631421) is 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine is CCc1cccc(CC)c1N1C(C)C(c2c(C(C)C)ccc3ccc(C(C)C)cc23)CC1(C)C.
What is the InChIKey of 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine?
The InChIKey is PVHHWLWQTAAUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N/c1-10-24-13-12-14-25(11-2)32(24)34-23(7)30(20-33(34,8)9)31-28(22(5)6)18-17-26-15-16-27(21(3)4)19-29(26)31/h12-19,21-23,30H,10-11,20H2,1-9H3.
What are the key properties of 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine?
1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine has a molecular weight of 455.73 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-4-[2,7-di(propan-2-yl)naphthalen-1-yl]-2,2,5-trimethylpyrrolidine is sourced from PubChem (CID 158631421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).