N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine

C33H23BrN4 — CID 90224374

IUPACN-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine
SMILESCc1nc(C)nc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(Br)ccc6ccc3c4c65)cc2)n1
InChIInChI=1S/C33H23BrN4/c1-20-35-21(2)37-33(36-20)38(25-6-4-3-5-7-25)26-14-8-22(9-15-26)27-16-10-23-12-18-29-30(34)19-13-24-11-17-28(27)31(23)32(24)29/h3-19H,1-2H3
InChIKeyPICIUXLCHJPUKQ-UHFFFAOYSA-N
MW555.48 g/mol
LogP9.29
Rot. Bonds4

About N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine

N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine (PubChem CID 90224374) has the molecular formula C33H23BrN4 and a molecular weight of 555.48 g/mol. Its IUPAC name is N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine
PubChem CID90224374
Molecular FormulaC33H23BrN4
Molecular Weight555.48 g/mol
Exact Mass554.11
IUPAC NameN-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine
SMILESCc1nc(C)nc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(Br)ccc6ccc3c4c65)cc2)n1
InChIInChI=1S/C33H23BrN4/c1-20-35-21(2)37-33(36-20)38(25-6-4-3-5-7-25)26-14-8-22(9-15-26)27-16-10-23-12-18-29-30(34)19-13-24-11-17-28(27)31(23)32(24)29/h3-19H,1-2H3
InChIKeyPICIUXLCHJPUKQ-UHFFFAOYSA-N
XLogP9.29
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine (CID 90224374) is N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine is Cc1nc(C)nc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(Br)ccc6ccc3c4c65)cc2)n1.
What is the InChIKey of N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine?
The InChIKey is PICIUXLCHJPUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrN4/c1-20-35-21(2)37-33(36-20)38(25-6-4-3-5-7-25)26-14-8-22(9-15-26)27-16-10-23-12-18-29-30(34)19-13-24-11-17-28(27)31(23)32(24)29/h3-19H,1-2H3.
What are the key properties of N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine?
N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine has a molecular weight of 555.48 g/mol, XLogP of 9.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 90224374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).