1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine

C38H62N2 — CID 171722302

IUPAC1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine
SMILESC1CCC(N(C2CCC(N(C3CCCCC3)C34CC5CC(CC(C5)C3)C4)CC2)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C38H62N2/c1-3-7-33(8-4-1)39(37-21-27-15-28(22-37)17-29(16-27)23-37)35-11-13-36(14-12-35)40(34-9-5-2-6-10-34)38-24-30-18-31(25-38)20-32(19-30)26-38/h27-36H,1-26H2
InChIKeyBFTFOWLUZILJFH-UHFFFAOYSA-N
MW546.93 g/mol
LogP9.50
Rot. Bonds6

About 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine

1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine (PubChem CID 171722302) has the molecular formula C38H62N2 and a molecular weight of 546.93 g/mol. Its IUPAC name is 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine
PubChem CID171722302
Molecular FormulaC38H62N2
Molecular Weight546.93 g/mol
Exact Mass546.49
IUPAC Name1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine
SMILESC1CCC(N(C2CCC(N(C3CCCCC3)C34CC5CC(CC(C5)C3)C4)CC2)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C38H62N2/c1-3-7-33(8-4-1)39(37-21-27-15-28(22-37)17-29(16-27)23-37)35-11-13-36(14-12-35)40(34-9-5-2-6-10-34)38-24-30-18-31(25-38)20-32(19-30)26-38/h27-36H,1-26H2
InChIKeyBFTFOWLUZILJFH-UHFFFAOYSA-N
XLogP9.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-N,4-N,6-N-tris(1-adamantyl)-2-N,4-N,6-N-tricyclohexylpyrimidine-2,4,6-triamine
CID 171722685
N-[4-[adamantane-1-carbonyl(1-adamantyl)amino]cyclohexyl]-N-(1-adamantyl)adamantane-1-carboxamide
CID 171722407
bicyclo[5.3.1]undecane
CID 14399147
N-(1-tricyclo[4.3.1.13,8]undecanylmethyl)cyclohexanamine
CID 3945778
2-[2-(1-adamantyl)ethyl-cyclopentylamino]ethanol
CID 63468880
N-(1-adamantyloxymethoxymethyl)-N-cyclohexylcyclohexanamine
CID 123283850
bicyclo[4.3.1]decane
CID 12592588
(1S,6R)-bicyclo[4.3.1]decane
CID 58154231
bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[3.2.1]octane;bicyclo[4.1.1]octane;bicyclo[1.1.1]pentane;spiro[4.5]decane;spiro[5.5]undecane
CID 159153074
bicyclo[3.3.2]decane;bicyclo[4.2.2]decane;bicyclo[4.3.1]decane;bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[3.3.1]nonane;bis(bicyclo[4.2.1]nonane);bicyclo[2.2.2]octane;bicyclo[3.2.1]octane
CID 160674450
bicyclo[3.3.2]decane;bicyclo[4.2.2]decane;bicyclo[4.3.3]dodecane;bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[3.2.2]nonane;bicyclo[3.3.1]nonane;bicyclo[4.2.1]nonane;bicyclo[2.2.2]octane;bicyclo[3.2.1]octane;bicyclo[3.3.3]undecane;bis(bicyclo[4.3.2]undecane)
CID 158680471
bicyclo[3.3.2]decane;bicyclo[4.2.2]decane;bicyclo[4.3.1]decane;bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[3.3.1]nonane;bicyclo[4.2.1]nonane;bicyclo[2.2.2]octane;bicyclo[3.2.1]octane;bicyclo[4.1.1]octane;bicyclo[4.3.2]undecane
CID 158767319

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine (CID 171722302) is 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine is C1CCC(N(C2CCC(N(C3CCCCC3)C34CC5CC(CC(C5)C3)C4)CC2)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine?
The InChIKey is BFTFOWLUZILJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2/c1-3-7-33(8-4-1)39(37-21-27-15-28(22-37)17-29(16-27)23-37)35-11-13-36(14-12-35)40(34-9-5-2-6-10-34)38-24-30-18-31(25-38)20-32(19-30)26-38/h27-36H,1-26H2.
What are the key properties of 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine?
1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine has a molecular weight of 546.93 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(1-adamantyl)-1-N,4-N-dicyclohexylcyclohexane-1,4-diamine is sourced from PubChem (CID 171722302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).