2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C52H32N4 — CID 164766402

IUPAC2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4c4ccccc34)c2)cc1
InChIInChI=1S/C52H32N4/c1-53-41-28-26-34(27-29-41)37-18-12-19-38(30-37)46-32-48-45-25-11-9-23-43(45)47(33-49(48)44-24-10-8-22-42(44)46)39-20-13-21-40(31-39)52-55-50(35-14-4-2-5-15-35)54-51(56-52)36-16-6-3-7-17-36/h2-33H
InChIKeyAEDWPFQDQMFXEH-UHFFFAOYSA-N
MW712.86 g/mol
LogP13.88
Rot. Bonds6

About 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164766402) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID164766402
Molecular FormulaC52H32N4
Molecular Weight712.86 g/mol
Exact Mass712.26
IUPAC Name2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4c4ccccc34)c2)cc1
InChIInChI=1S/C52H32N4/c1-53-41-28-26-34(27-29-41)37-18-12-19-38(30-37)46-32-48-45-25-11-9-23-43(45)47(33-49(48)44-24-10-8-22-42(44)46)39-20-13-21-40(31-39)52-55-50(35-14-4-2-5-15-35)54-51(56-52)36-16-6-3-7-17-36/h2-33H
InChIKeyAEDWPFQDQMFXEH-UHFFFAOYSA-N
XLogP13.88
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 164766402) is 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2cccc(-c3cc4c5ccccc5c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4c4ccccc34)c2)cc1.
What is the InChIKey of 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is AEDWPFQDQMFXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-53-41-28-26-34(27-29-41)37-18-12-19-38(30-37)46-32-48-45-25-11-9-23-43(45)47(33-49(48)44-24-10-8-22-42(44)46)39-20-13-21-40(31-39)52-55-50(35-14-4-2-5-15-35)54-51(56-52)36-16-6-3-7-17-36/h2-33H.
What are the key properties of 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 712.86 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164766402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).