2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene

C72H103ClF2N2 — CID 160615472

IUPAC2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene
SMILESCC(C)c1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.[C-]#[N+]c1cc(C(C)C)ccc1C(C)C
InChIInChI=1S/C13H17N.C12H17Cl.2C12H17F.C12H18.C11H17N/c1-9(2)11-6-7-12(10(3)4)13(8-11)14-5;3*1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(9(3)4)12-7-10/h6-10H,1-4H3;3*5-9H,1-4H3;5-10H,1-4H3;5-9H,1-4H3
InChIKeyRGAMBSRZEWLJTC-UHFFFAOYSA-N
MW1070.08 g/mol
LogP24.48
Rot. Bonds12

About 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene

2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene (PubChem CID 160615472) has the molecular formula C72H103ClF2N2 and a molecular weight of 1070.08 g/mol. Its IUPAC name is 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene
PubChem CID160615472
Molecular FormulaC72H103ClF2N2
Molecular Weight1070.08 g/mol
Exact Mass1068.78
IUPAC Name2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene
SMILESCC(C)c1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.[C-]#[N+]c1cc(C(C)C)ccc1C(C)C
InChIInChI=1S/C13H17N.C12H17Cl.2C12H17F.C12H18.C11H17N/c1-9(2)11-6-7-12(10(3)4)13(8-11)14-5;3*1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(9(3)4)12-7-10/h6-10H,1-4H3;3*5-9H,1-4H3;5-10H,1-4H3;5-9H,1-4H3
InChIKeyRGAMBSRZEWLJTC-UHFFFAOYSA-N
XLogP24.48
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.08
LogP ≤ 524.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene with MolForge

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Related Compounds

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2-(4-Chloro-3-fluorophenyl)-5-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]pyridine
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2-(3-Chlorophenyl)-3,5-bis(4-fluorophenyl)pyridine
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2-(3-Chloro-4-fluorophenyl)-5-(4-prop-1-enylcyclohexyl)pyridine
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2-[4-(2-Chloro-4-ethyl-3-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine
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2-(4-Butyl-2-chloro-3-fluorophenyl)-5-(4-heptylcyclohexen-1-yl)pyridine
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2-(3-Chloro-4-ethyl-2-fluorophenyl)-5-(4-pentylcyclohexen-1-yl)pyridine
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene?
The IUPAC name of 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene (CID 160615472) is 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene.
What is the SMILES notation for 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene?
The canonical SMILES for 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene is CC(C)c1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.[C-]#[N+]c1cc(C(C)C)ccc1C(C)C.
What is the InChIKey of 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene?
The InChIKey is RGAMBSRZEWLJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C12H17Cl.2C12H17F.C12H18.C11H17N/c1-9(2)11-6-7-12(10(3)4)13(8-11)14-5;3*1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)10-5-6-11(9(3)4)12-7-10/h6-10H,1-4H3;3*5-9H,1-4H3;5-10H,1-4H3;5-9H,1-4H3.
What are the key properties of 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene?
2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene has a molecular weight of 1070.08 g/mol, XLogP of 24.48, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)pyridine;bis(2-fluoro-1,4-di(propan-2-yl)benzene);2-isocyano-1,4-di(propan-2-yl)benzene is sourced from PubChem (CID 160615472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).