5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine

C29H40N2 — CID 19786153

IUPAC5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine
SMILESCCCCCCCCc1cnc(C2(CCCCC)C=CC(c3ccccc3)C=C2)nc1
InChIInChI=1S/C29H40N2/c1-3-5-7-8-9-11-15-25-23-30-28(31-24-25)29(20-14-6-4-2)21-18-27(19-22-29)26-16-12-10-13-17-26/h10,12-13,16-19,21-24,27H,3-9,11,14-15,20H2,1-2H3
InChIKeyMIHLJVGPLKUJMI-UHFFFAOYSA-N
MW416.65 g/mol
LogP8.11
Rot. Bonds13

About 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine

5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine (PubChem CID 19786153) has the molecular formula C29H40N2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine.

Molecular Properties

Compound Name5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine
PubChem CID19786153
Molecular FormulaC29H40N2
Molecular Weight416.65 g/mol
Exact Mass416.32
IUPAC Name5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine
SMILESCCCCCCCCc1cnc(C2(CCCCC)C=CC(c3ccccc3)C=C2)nc1
InChIInChI=1S/C29H40N2/c1-3-5-7-8-9-11-15-25-23-30-28(31-24-25)29(20-14-6-4-2)21-18-27(19-22-29)26-16-12-10-13-17-26/h10,12-13,16-19,21-24,27H,3-9,11,14-15,20H2,1-2H3
InChIKeyMIHLJVGPLKUJMI-UHFFFAOYSA-N
XLogP8.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene
CID 70397011
(4-octylphenyl)-phenyliodanium
CID 16696664
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
octaoctacontylbenzene
CID 165359374
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
3-butyl-3-(difluoromethyl)-6-phenylcyclohexa-1,4-diene
CID 23205703
5-hexyl-2-methyl-3-phenylpyridine
CID 102336326
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine?
The IUPAC name of 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine (CID 19786153) is 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine.
What is the SMILES notation for 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine?
The canonical SMILES for 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine is CCCCCCCCc1cnc(C2(CCCCC)C=CC(c3ccccc3)C=C2)nc1.
What is the InChIKey of 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine?
The InChIKey is MIHLJVGPLKUJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2/c1-3-5-7-8-9-11-15-25-23-30-28(31-24-25)29(20-14-6-4-2)21-18-27(19-22-29)26-16-12-10-13-17-26/h10,12-13,16-19,21-24,27H,3-9,11,14-15,20H2,1-2H3.
What are the key properties of 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine?
5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine has a molecular weight of 416.65 g/mol, XLogP of 8.11, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-(1-pentyl-4-phenylcyclohexa-2,5-dien-1-yl)pyrimidine is sourced from PubChem (CID 19786153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).