pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene

C141H164N6S — CID 158401943

IUPACpentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene
SMILESCC.CC.CC.CC.CC.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2ccc3cccc4ccc1c2c34.CC(C)c1ccncc1.CC(C)c1ccsc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C19H16.C17H16.C15H16.5C13H13N.C8H11N.C7H10S.5C2H6/c1-12(2)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)19(15)18(13)14;1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;5*1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-7;5*1-2/h3-12H,1-2H3;3-12H,1-2H3;3-12H,1-2H3;5*1-10,14H,11H2;3-7H,1-2H3;3-6H,1-2H3;5*1-2H3
InChIKeyGYFCBQZOIAESFE-UHFFFAOYSA-N
MW1974.97 g/mol
LogP42.00
Rot. Bonds21

About pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene

pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene (PubChem CID 158401943) has the molecular formula C141H164N6S and a molecular weight of 1974.97 g/mol. Its IUPAC name is pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene.

Molecular Properties

Compound Namepentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene
PubChem CID158401943
Molecular FormulaC141H164N6S
Molecular Weight1974.97 g/mol
Exact Mass1973.27
IUPAC Namepentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene
SMILESCC.CC.CC.CC.CC.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2ccc3cccc4ccc1c2c34.CC(C)c1ccncc1.CC(C)c1ccsc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C19H16.C17H16.C15H16.5C13H13N.C8H11N.C7H10S.5C2H6/c1-12(2)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)19(15)18(13)14;1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;5*1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-7;5*1-2/h3-12H,1-2H3;3-12H,1-2H3;3-12H,1-2H3;5*1-10,14H,11H2;3-7H,1-2H3;3-6H,1-2H3;5*1-2H3
InChIKeyGYFCBQZOIAESFE-UHFFFAOYSA-N
XLogP42.00
TPSA73.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001974.97
LogP ≤ 542.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene with MolForge

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Related Compounds

4-(1-anthracen-9-ylethyl)-N-(4-methylphenyl)naphthalen-1-amine;ethane;N-(4-methylphenyl)-4-(1-pyren-1-ylethyl)naphthalen-1-amine;1-methyl-4-propan-2-ylbenzene;tetrakis(N-phenylnaphthalen-1-amine);4-propan-2-ylbenzoic acid;bis(1-propan-2-ylpyrene)
CID 160594080
methane;9-propan-2-ylanthracene;1-propan-2-ylpyrene;1,3,5-trimethyl-2-propan-2-ylbenzene;1,3,5-trimethyl-2-(4-propan-2-ylphenoxy)benzene;1,3,5-trimethyl-2-[3-propan-2-yl-5-(2,4,6-trimethylphenyl)phenyl]benzene
CID 160862958
1-propan-2-ylanthracene;2-propan-2-ylanthracene;9-propan-2-ylanthracene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene
CID 160911611
N-[(4-propan-2-ylphenyl)methyl]thiophen-3-amine
CID 66353002
4-phenyl-N-(thiophen-3-ylmethyl)aniline
CID 43716853
bis(2-methyl-6-propan-2-ylnaphthalene);1-propan-2-ylanthracene;1-propan-2-ylpyrene
CID 160772436
carbanide;cumene;ethane;methane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tris(yttrium)
CID 158874697
6-phenyl-1-propan-2-ylnaphthalene
CID 176757319
N-[[4-(anilinomethyl)phenyl]methyl]pyridin-4-amine
CID 167597738
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
N-benzylpyren-1-amine
CID 15397065

Frequently Asked Questions

What is the IUPAC name of pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene?
The IUPAC name of pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene (CID 158401943) is pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene.
What is the SMILES notation for pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene?
The canonical SMILES for pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene is CC.CC.CC.CC.CC.CC(C)c1c2ccccc2cc2ccccc12.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2ccc3cccc4ccc1c2c34.CC(C)c1ccncc1.CC(C)c1ccsc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.c1ccc(CNc2ccccc2)cc1.
What is the InChIKey of pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene?
The InChIKey is GYFCBQZOIAESFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.C17H16.C15H16.5C13H13N.C8H11N.C7H10S.5C2H6/c1-12(2)16-10-8-15-7-6-13-4-3-5-14-9-11-17(16)19(15)18(13)14;1-12(2)17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17;1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;5*1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-4-8-5-7;5*1-2/h3-12H,1-2H3;3-12H,1-2H3;3-12H,1-2H3;5*1-10,14H,11H2;3-7H,1-2H3;3-6H,1-2H3;5*1-2H3.
What are the key properties of pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene?
pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene has a molecular weight of 1974.97 g/mol, XLogP of 42.00, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(N-benzylaniline);ethane;1-phenyl-4-propan-2-ylbenzene;9-propan-2-ylanthracene;1-propan-2-ylpyrene;4-propan-2-ylpyridine;3-propan-2-ylthiophene is sourced from PubChem (CID 158401943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).