N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline

C31H25N — CID 159045938

IUPACN,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline
SMILESCc1ccc(-c2cc3cccc4cc(-c5ccc(N(C)C)cc5)c5cccc2c5c34)cc1
InChIInChI=1S/C31H25N/c1-20-10-12-21(13-11-20)28-18-23-6-4-7-24-19-29(22-14-16-25(17-15-22)32(2)3)27-9-5-8-26(28)31(27)30(23)24/h4-19H,1-3H3
InChIKeyRKMFHPDSDOWGFO-UHFFFAOYSA-N
MW411.55 g/mol
LogP8.29
Rot. Bonds3

About N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline

N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline (PubChem CID 159045938) has the molecular formula C31H25N and a molecular weight of 411.55 g/mol. Its IUPAC name is N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline
PubChem CID159045938
Molecular FormulaC31H25N
Molecular Weight411.55 g/mol
Exact Mass411.20
IUPAC NameN,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline
SMILESCc1ccc(-c2cc3cccc4cc(-c5ccc(N(C)C)cc5)c5cccc2c5c34)cc1
InChIInChI=1S/C31H25N/c1-20-10-12-21(13-11-20)28-18-23-6-4-7-24-19-29(22-14-16-25(17-15-22)32(2)3)27-9-5-8-26(28)31(27)30(23)24/h4-19H,1-3H3
InChIKeyRKMFHPDSDOWGFO-UHFFFAOYSA-N
XLogP8.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
N,N-bis(4-methylphenyl)-10-[3-methyl-5-(4-pyren-4-ylphenyl)phenyl]anthracen-9-amine
CID 59294929
4,10-bis[4-(trifluoromethyl)phenyl]pyrene
CID 122550344
8-(4-methylphenyl)-5-naphthalen-1-ylbenzo[c]phenanthrene
CID 59282122
4-[2-[4-(dimethylamino)phenyl]acenaphthylen-1-yl]-N,N-dimethylaniline
CID 102433569
2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 58734352
4-[9,9-bis(4-methylphenyl)-7-pyren-4-ylfluoren-2-yl]pyrene
CID 58795266
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
20,20-dimethyl-6-(4-methylphenyl)-N,N-diphenyl-20-silahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine
CID 90207512
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
ethane;3-(4-methylphenyl)perylene
CID 91033625
4-(2-fluoro-4-methylphenyl)-N,N-dimethylaniline
CID 166120430

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline (CID 159045938) is N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline is Cc1ccc(-c2cc3cccc4cc(-c5ccc(N(C)C)cc5)c5cccc2c5c34)cc1.
What is the InChIKey of N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline?
The InChIKey is RKMFHPDSDOWGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N/c1-20-10-12-21(13-11-20)28-18-23-6-4-7-24-19-29(22-14-16-25(17-15-22)32(2)3)27-9-5-8-26(28)31(27)30(23)24/h4-19H,1-3H3.
What are the key properties of N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline?
N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline has a molecular weight of 411.55 g/mol, XLogP of 8.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline is sourced from PubChem (CID 159045938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).