N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine

C45H32N4 — CID 23527913

IUPACN-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine
SMILESCc1ccccc1-c1nc(-c2ccc(N(c3ccccc3)c3cc4ccc5cccc6ccc(c3)c4c56)cc2)nc(-c2ccccc2C)n1
InChIInChI=1S/C45H32N4/c1-29-11-6-8-17-39(29)44-46-43(47-45(48-44)40-18-9-7-12-30(40)2)33-23-25-37(26-24-33)49(36-15-4-3-5-16-36)38-27-34-21-19-31-13-10-14-32-20-22-35(28-38)42(34)41(31)32/h3-28H,1-2H3
InChIKeyBZASKBXCXDKQQG-UHFFFAOYSA-N
MW628.78 g/mol
LogP11.86
Rot. Bonds6

About N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine

N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine (PubChem CID 23527913) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine.

Molecular Properties

Compound NameN-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine
PubChem CID23527913
Molecular FormulaC45H32N4
Molecular Weight628.78 g/mol
Exact Mass628.26
IUPAC NameN-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine
SMILESCc1ccccc1-c1nc(-c2ccc(N(c3ccccc3)c3cc4ccc5cccc6ccc(c3)c4c56)cc2)nc(-c2ccccc2C)n1
InChIInChI=1S/C45H32N4/c1-29-11-6-8-17-39(29)44-46-43(47-45(48-44)40-18-9-7-12-30(40)2)33-23-25-37(26-24-33)49(36-15-4-3-5-16-36)38-27-34-21-19-31-13-10-14-32-20-22-35(28-38)42(34)41(31)32/h3-28H,1-2H3
InChIKeyBZASKBXCXDKQQG-UHFFFAOYSA-N
XLogP11.86
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine?
The IUPAC name of N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine (CID 23527913) is N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine.
What is the SMILES notation for N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine?
The canonical SMILES for N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine is Cc1ccccc1-c1nc(-c2ccc(N(c3ccccc3)c3cc4ccc5cccc6ccc(c3)c4c56)cc2)nc(-c2ccccc2C)n1.
What is the InChIKey of N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine?
The InChIKey is BZASKBXCXDKQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4/c1-29-11-6-8-17-39(29)44-46-43(47-45(48-44)40-18-9-7-12-30(40)2)33-23-25-37(26-24-33)49(36-15-4-3-5-16-36)38-27-34-21-19-31-13-10-14-32-20-22-35(28-38)42(34)41(31)32/h3-28H,1-2H3.
What are the key properties of N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine?
N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine has a molecular weight of 628.78 g/mol, XLogP of 11.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,6-bis(2-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-N-phenylpyren-2-amine is sourced from PubChem (CID 23527913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).