N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine

C46H31N — CID 90168379

IUPACN-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine
SMILESCc1cc(C)cc(N(c2ccc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc2)c2cc3ccc4cccc5ccc(c2)c3c45)c1
InChIInChI=1S/C46H31N/c1-28-21-29(2)23-41(22-28)47(42-26-37-15-11-33-7-4-8-34-12-16-38(27-42)46(37)44(33)34)40-19-17-30(18-20-40)39-24-35-13-9-31-5-3-6-32-10-14-36(25-39)45(35)43(31)32/h3-27H,1-2H3
InChIKeyNNTWXJRMVURKBW-UHFFFAOYSA-N
MW597.76 g/mol
LogP13.24
Rot. Bonds4

About N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine

N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine (PubChem CID 90168379) has the molecular formula C46H31N and a molecular weight of 597.76 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine
PubChem CID90168379
Molecular FormulaC46H31N
Molecular Weight597.76 g/mol
Exact Mass597.25
IUPAC NameN-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine
SMILESCc1cc(C)cc(N(c2ccc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc2)c2cc3ccc4cccc5ccc(c2)c3c45)c1
InChIInChI=1S/C46H31N/c1-28-21-29(2)23-41(22-28)47(42-26-37-15-11-33-7-4-8-34-12-16-38(27-42)46(37)44(33)34)40-19-17-30(18-20-40)39-24-35-13-9-31-5-3-6-32-10-14-36(25-39)45(35)43(31)32/h3-27H,1-2H3
InChIKeyNNTWXJRMVURKBW-UHFFFAOYSA-N
XLogP13.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 513.24
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

N,N-bis(3-methyl-4-pyren-2-ylphenyl)naphthalen-2-amine;N,N-bis[4-(7-methylpyren-2-yl)phenyl]naphthalen-2-amine
CID 158922425
2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene
CID 160595993
4-N,4-N-bis(3,5-dimethylphenyl)-1-N-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 22964147
2-(4-pyren-2-ylphenyl)pyrene
CID 140856020
N-(3-methoxy-5-methylphenyl)-N-pyren-2-ylpyren-2-amine
CID 90168355
3,5-dimethyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 54172091
N-(3,5-dimethylphenyl)-N,16-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166031874
2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine
CID 59260457
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167411387
9-N,10-N-bis(4-naphthalen-2-ylphenyl)-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(3,5-dimethylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis[4-(4-phenylphenyl)phenyl]anthracene-9,10-diamine
CID 157415217
N-[4-(4-methylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 145442294
N-[4-[4-(4-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 142369334

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine (CID 90168379) is N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine is Cc1cc(C)cc(N(c2ccc(-c3cc4ccc5cccc6ccc(c3)c4c56)cc2)c2cc3ccc4cccc5ccc(c2)c3c45)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine?
The InChIKey is NNTWXJRMVURKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N/c1-28-21-29(2)23-41(22-28)47(42-26-37-15-11-33-7-4-8-34-12-16-38(27-42)46(37)44(33)34)40-19-17-30(18-20-40)39-24-35-13-9-31-5-3-6-32-10-14-36(25-39)45(35)43(31)32/h3-27H,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine?
N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine has a molecular weight of 597.76 g/mol, XLogP of 13.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-(4-pyren-2-ylphenyl)pyren-2-amine is sourced from PubChem (CID 90168379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).