N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine

C35H25N — CID 162049855

IUPACN,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine
SMILESCc1cc(C#Cc2ccccc2)c2ccc3c(C#Cc4ccccc4)cc(N(C)C)c4ccc1c2c34
InChIInChI=1S/C35H25N/c1-24-22-27(16-14-25-10-6-4-7-11-25)30-19-20-31-28(17-15-26-12-8-5-9-13-26)23-33(36(2)3)32-21-18-29(24)34(30)35(31)32/h4-13,18-23H,1-3H3
InChIKeyZACQGPMTHYAUGQ-UHFFFAOYSA-N
MW459.59 g/mol
LogP7.76
Rot. Bonds1

About N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine

N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine (PubChem CID 162049855) has the molecular formula C35H25N and a molecular weight of 459.59 g/mol. Its IUPAC name is N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine.

Molecular Properties

Compound NameN,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine
PubChem CID162049855
Molecular FormulaC35H25N
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC NameN,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine
SMILESCc1cc(C#Cc2ccccc2)c2ccc3c(C#Cc4ccccc4)cc(N(C)C)c4ccc1c2c34
InChIInChI=1S/C35H25N/c1-24-22-27(16-14-25-10-6-4-7-11-25)30-19-20-31-28(17-15-26-12-8-5-9-13-26)23-33(36(2)3)32-21-18-29(24)34(30)35(31)32/h4-13,18-23H,1-3H3
InChIKeyZACQGPMTHYAUGQ-UHFFFAOYSA-N
XLogP7.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine?
The IUPAC name of N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine (CID 162049855) is N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine.
What is the SMILES notation for N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine?
The canonical SMILES for N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine is Cc1cc(C#Cc2ccccc2)c2ccc3c(C#Cc4ccccc4)cc(N(C)C)c4ccc1c2c34.
What is the InChIKey of N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine?
The InChIKey is ZACQGPMTHYAUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N/c1-24-22-27(16-14-25-10-6-4-7-11-25)30-19-20-31-28(17-15-26-12-8-5-9-13-26)23-33(36(2)3)32-21-18-29(24)34(30)35(31)32/h4-13,18-23H,1-3H3.
What are the key properties of N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine?
N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine has a molecular weight of 459.59 g/mol, XLogP of 7.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,8-trimethyl-3,6-bis(2-phenylethynyl)pyren-1-amine is sourced from PubChem (CID 162049855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).