methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline

C45H77N5P6 — CID 162017886

IUPACmethylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline
SMILESCC(C)c1cccnc1.CC(C)c1cnc2ccccc2c1.CC(C)c1cncc2ccccc12.CC(C)c1cncnc1.CP.CP.CP.CP.CP.CP
InChIInChI=1S/2C12H13N.C8H11N.C7H10N2.6CH5P/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-7(2)8-4-3-5-9-6-8;1-6(2)7-3-8-5-9-4-7;6*1-2/h2*3-9H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;6*2H2,1H3
InChIKeyYUIXSQUPYMGPLA-UHFFFAOYSA-N
MW873.99 g/mol
LogP13.47
Rot. Bonds4

About methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline

methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline (PubChem CID 162017886) has the molecular formula C45H77N5P6 and a molecular weight of 873.99 g/mol. Its IUPAC name is methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline.

Molecular Properties

Compound Namemethylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline
PubChem CID162017886
Molecular FormulaC45H77N5P6
Molecular Weight873.99 g/mol
Exact Mass873.46
IUPAC Namemethylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline
SMILESCC(C)c1cccnc1.CC(C)c1cnc2ccccc2c1.CC(C)c1cncc2ccccc12.CC(C)c1cncnc1.CP.CP.CP.CP.CP.CP
InChIInChI=1S/2C12H13N.C8H11N.C7H10N2.6CH5P/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-7(2)8-4-3-5-9-6-8;1-6(2)7-3-8-5-9-4-7;6*1-2/h2*3-9H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;6*2H2,1H3
InChIKeyYUIXSQUPYMGPLA-UHFFFAOYSA-N
XLogP13.47
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.99
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-propan-2-ylpyridine;cumene;1,2-dimethoxy-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-propan-2-ylisoquinoline;4-propan-2-ylisoquinoline;6-propan-2-ylpyridine-3-carbonitrile;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline;1-propan-2-yl-3-(trifluoromethyl)benzene;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 160781131
isoquinolin-4-yl(pyrimidin-5-yl)methanol
CID 104504669
(4-methyl-3-pyridinyl)-quinolin-3-ylmethanamine
CID 114877871
3-[piperazin-1-yl(pyridin-3-yl)methyl]quinoline
CID 3563133
cumene;2-propan-2-ylacridine;bis(2-propan-2-ylanthracene);2-propan-2-ylnaphthalene;2-propan-2-ylpyrazine;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-ylquinazoline;2-propan-2-ylquinoxaline
CID 158546913
ethane;methane;3-propan-2-ylpyridine;sulfane
CID 159647027
4,8-dimethylquinazoline;ethane;4-propan-2-ylisoquinoline
CID 169235816
2-phenyl-5-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 177029893
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
ethane;methane;3-propan-2-ylquinoline;6-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine
CID 159093482
acridine;isoquinoline;phenanthridine;quinoline
CID 159436284
bis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine)
CID 158875666

Frequently Asked Questions

What is the IUPAC name of methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline?
The IUPAC name of methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline (CID 162017886) is methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline.
What is the SMILES notation for methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline?
The canonical SMILES for methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline is CC(C)c1cccnc1.CC(C)c1cnc2ccccc2c1.CC(C)c1cncc2ccccc12.CC(C)c1cncnc1.CP.CP.CP.CP.CP.CP.
What is the InChIKey of methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline?
The InChIKey is YUIXSQUPYMGPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13N.C8H11N.C7H10N2.6CH5P/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12;1-7(2)8-4-3-5-9-6-8;1-6(2)7-3-8-5-9-4-7;6*1-2/h2*3-9H,1-2H3;3-7H,1-2H3;3-6H,1-2H3;6*2H2,1H3.
What are the key properties of methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline?
methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline has a molecular weight of 873.99 g/mol, XLogP of 13.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylphosphane;4-propan-2-ylisoquinoline;3-propan-2-ylpyridine;5-propan-2-ylpyrimidine;3-propan-2-ylquinoline is sourced from PubChem (CID 162017886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).