6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine

C42H30BrN — CID 156636259

IUPAC6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine
SMILESCc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1ccc2ccc3c(Br)ccc4ccc1c2c43
InChIInChI=1S/C42H30BrN/c1-27-13-15-33(29-9-5-3-6-10-29)25-39(27)44(40-26-34(16-14-28(40)2)30-11-7-4-8-12-30)38-24-20-32-17-21-35-37(43)23-19-31-18-22-36(38)42(32)41(31)35/h3-26H,1-2H3
InChIKeyMEUZCECDZYLRPE-UHFFFAOYSA-N
MW628.61 g/mol
LogP12.77
Rot. Bonds5

About 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine

6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine (PubChem CID 156636259) has the molecular formula C42H30BrN and a molecular weight of 628.61 g/mol. Its IUPAC name is 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine.

Molecular Properties

Compound Name6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine
PubChem CID156636259
Molecular FormulaC42H30BrN
Molecular Weight628.61 g/mol
Exact Mass627.16
IUPAC Name6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine
SMILESCc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1ccc2ccc3c(Br)ccc4ccc1c2c43
InChIInChI=1S/C42H30BrN/c1-27-13-15-33(29-9-5-3-6-10-29)25-39(27)44(40-26-34(16-14-28(40)2)30-11-7-4-8-12-30)38-24-20-32-17-21-35-37(43)23-19-31-18-22-36(38)42(32)41(31)35/h3-26H,1-2H3
InChIKeyMEUZCECDZYLRPE-UHFFFAOYSA-N
XLogP12.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 512.77
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

1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062553
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
CID 129062646
1-N,6-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
CID 129062605
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
CID 129062643
1-N,8-N-bis[2-methyl-5-(2-methylphenyl)phenyl]-1-N,8-N-diphenylpyrene-1,8-diamine
CID 129062966
6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 145044743
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
2-bromo-4-iodo-1-methylbenzene;3-bromo-4-methylaniline;2-bromo-1-methyl-4-phenylbenzene;1,6-dibromopyrene;2-methyl-N-(2-methyl-5-phenylphenyl)-5-phenylaniline;2-methyl-5-phenylaniline;phenylboronic acid;1-N,1-N,6-N,6-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 157241233
7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 129062943
6-N,6-N,16-N,16-N-tetrakis(2-methyl-5-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031810

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine?
The IUPAC name of 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine (CID 156636259) is 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine.
What is the SMILES notation for 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine?
The canonical SMILES for 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine is Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C)c1ccc2ccc3c(Br)ccc4ccc1c2c43.
What is the InChIKey of 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine?
The InChIKey is MEUZCECDZYLRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30BrN/c1-27-13-15-33(29-9-5-3-6-10-29)25-39(27)44(40-26-34(16-14-28(40)2)30-11-7-4-8-12-30)38-24-20-32-17-21-35-37(43)23-19-31-18-22-36(38)42(32)41(31)35/h3-26H,1-2H3.
What are the key properties of 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine?
6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine has a molecular weight of 628.61 g/mol, XLogP of 12.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine is sourced from PubChem (CID 156636259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).