1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene

C31H40 — CID 102523746

IUPAC1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
SMILESCC(C)C(C(C)C)C(c1ccc2ccc3cccc4ccc1c2c34)C(C(C)C)C(C)C
InChIInChI=1S/C31H40/c1-18(2)27(19(3)4)31(28(20(5)6)21(7)8)26-17-15-24-13-12-22-10-9-11-23-14-16-25(26)30(24)29(22)23/h9-21,27-28,31H,1-8H3
InChIKeyMWXKLJPBFQTAJX-UHFFFAOYSA-N
MW412.66 g/mol
LogP9.52
Rot. Bonds7

About 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene

1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene (PubChem CID 102523746) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene.

Molecular Properties

Compound Name1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
PubChem CID102523746
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
SMILESCC(C)C(C(C)C)C(c1ccc2ccc3cccc4ccc1c2c34)C(C(C)C)C(C)C
InChIInChI=1S/C31H40/c1-18(2)27(19(3)4)31(28(20(5)6)21(7)8)26-17-15-24-13-12-22-10-9-11-23-14-16-25(26)30(24)29(22)23/h9-21,27-28,31H,1-8H3
InChIKeyMWXKLJPBFQTAJX-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
3-pyren-1-ylbutan-2-one
CID 129287617
1-pyren-1-ylpropan-1-amine
CID 57432894
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
(1R)-4-methyl-1-pyren-1-ylpentan-1-amine;hydrochloride
CID 171216860
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
4-butan-2-ylpyrene
CID 155644437
1-[imidazol-1-yl(pyren-1-yl)methyl]imidazole
CID 91305491

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene?
The IUPAC name of 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene (CID 102523746) is 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene.
What is the SMILES notation for 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene?
The canonical SMILES for 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene is CC(C)C(C(C)C)C(c1ccc2ccc3cccc4ccc1c2c34)C(C(C)C)C(C)C.
What is the InChIKey of 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene?
The InChIKey is MWXKLJPBFQTAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40/c1-18(2)27(19(3)4)31(28(20(5)6)21(7)8)26-17-15-24-13-12-22-10-9-11-23-14-16-25(26)30(24)29(22)23/h9-21,27-28,31H,1-8H3.
What are the key properties of 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene?
1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene has a molecular weight of 412.66 g/mol, XLogP of 9.52, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene is sourced from PubChem (CID 102523746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).