3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine

C30H52N2 — CID 10527104

IUPAC3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine
SMILESCC(C)(C)C1=CCN(CCN2CC=C(C(C)(C)C)C=C(C(C)(C)C)C2)CC(C(C)(C)C)=C1
InChIInChI=1S/C30H52N2/c1-27(2,3)23-13-15-31(21-25(19-23)29(7,8)9)17-18-32-16-14-24(28(4,5)6)20-26(22-32)30(10,11)12/h13-14,19-20H,15-18,21-22H2,1-12H3
InChIKeyZZNGIWXMVZRWOB-UHFFFAOYSA-N
MW440.76 g/mol
LogP7.51
Rot. Bonds3

About 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine

3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine (PubChem CID 10527104) has the molecular formula C30H52N2 and a molecular weight of 440.76 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine.

Molecular Properties

Compound Name3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine
PubChem CID10527104
Molecular FormulaC30H52N2
Molecular Weight440.76 g/mol
Exact Mass440.41
IUPAC Name3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine
SMILESCC(C)(C)C1=CCN(CCN2CC=C(C(C)(C)C)C=C(C(C)(C)C)C2)CC(C(C)(C)C)=C1
InChIInChI=1S/C30H52N2/c1-27(2,3)23-13-15-31(21-25(19-23)29(7,8)9)17-18-32-16-14-24(28(4,5)6)20-26(22-32)30(10,11)12/h13-14,19-20H,15-18,21-22H2,1-12H3
InChIKeyZZNGIWXMVZRWOB-UHFFFAOYSA-N
XLogP7.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine with MolForge

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Related Compounds

3,5-Ditert-butyl-1-[3-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)propyl]-2,7-dihydroazepine
CID 10813618
3,4-Ditert-butyl-1-methyl-2,7-dihydroazepine
CID 20773111
1-Butyl-3,4-ditert-butyl-2,7-dihydroazepine
CID 20871973
3,4-Ditert-butyl-1-propyl-2,7-dihydroazepine
CID 23552359
N',N'-diethyl-N-[(3Z,4Z)-3-ethylidene-6-methylhepta-4,6-dienyl]-N-methylethane-1,2-diamine;ethane
CID 141798020
(5-Ethenyl-5-methylcyclohepta-1,6-dien-1-yl)methyl-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-diethylazanium
CID 171488533
7-ethenyl-2-[2-(7-ethenyl-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium-2-yl)ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium
CID 171812356
(5-Ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl-[2-[1-[(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]pyrrolidin-1-ium-1-yl]ethyl]-dimethylazanium
CID 171812359
7-ethenyl-2-[2-[1-[2-(5-ethenyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl]-2,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]pyridin-2-ium
CID 171812365
(4Z)-N-[(7,7-dimethylcyclohepta-1,5-dien-1-yl)methyl]-N,3,3-trimethylhepta-4,6-dien-1-amine
CID 174285177
N',N'-diethyl-N-[(3Z,4Z)-3-ethylidene-6-methylhepta-4,6-dienyl]-N-methylethane-1,2-diamine
CID 141798021

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine?
The IUPAC name of 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine (CID 10527104) is 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine.
What is the SMILES notation for 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine?
The canonical SMILES for 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine is CC(C)(C)C1=CCN(CCN2CC=C(C(C)(C)C)C=C(C(C)(C)C)C2)CC(C(C)(C)C)=C1.
What is the InChIKey of 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine?
The InChIKey is ZZNGIWXMVZRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2/c1-27(2,3)23-13-15-31(21-25(19-23)29(7,8)9)17-18-32-16-14-24(28(4,5)6)20-26(22-32)30(10,11)12/h13-14,19-20H,15-18,21-22H2,1-12H3.
What are the key properties of 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine?
3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine has a molecular weight of 440.76 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-[2-(3,5-ditert-butyl-2,7-dihydroazepin-1-yl)ethyl]-2,7-dihydroazepine is sourced from PubChem (CID 10527104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).