2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine

C52H38N6 — CID 58454309

IUPAC2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc4c5ccccc5c(-c5nc(-c6ccc(C)cc6)nc(-c6ccc(C)cc6)n5)cc4c4ccccc34)n2)cc1
InChIInChI=1S/C52H38N6/c1-31-13-21-35(22-14-31)47-53-48(36-23-15-32(2)16-24-36)56-51(55-47)45-29-43-40-10-6-8-12-42(40)46(30-44(43)39-9-5-7-11-41(39)45)52-57-49(37-25-17-33(3)18-26-37)54-50(58-52)38-27-19-34(4)20-28-38/h5-30H,1-4H3
InChIKeyCDLUNBJJYIEINO-UHFFFAOYSA-N
MW746.92 g/mol
LogP12.75
Rot. Bonds6

About 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine

2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (PubChem CID 58454309) has the molecular formula C52H38N6 and a molecular weight of 746.92 g/mol. Its IUPAC name is 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
PubChem CID58454309
Molecular FormulaC52H38N6
Molecular Weight746.92 g/mol
Exact Mass746.32
IUPAC Name2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc4c5ccccc5c(-c5nc(-c6ccc(C)cc6)nc(-c6ccc(C)cc6)n5)cc4c4ccccc34)n2)cc1
InChIInChI=1S/C52H38N6/c1-31-13-21-35(22-14-31)47-53-48(36-23-15-32(2)16-24-36)56-51(55-47)45-29-43-40-10-6-8-12-42(40)46(30-44(43)39-9-5-7-11-41(39)45)52-57-49(37-25-17-33(3)18-26-37)54-50(58-52)38-27-19-34(4)20-28-38/h5-30H,1-4H3
InChIKeyCDLUNBJJYIEINO-UHFFFAOYSA-N
XLogP12.75
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (CID 58454309) is 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc4c5ccccc5c(-c5nc(-c6ccc(C)cc6)nc(-c6ccc(C)cc6)n5)cc4c4ccccc34)n2)cc1.
What is the InChIKey of 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The InChIKey is CDLUNBJJYIEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N6/c1-31-13-21-35(22-14-31)47-53-48(36-23-15-32(2)16-24-36)56-51(55-47)45-29-43-40-10-6-8-12-42(40)46(30-44(43)39-9-5-7-11-41(39)45)52-57-49(37-25-17-33(3)18-26-37)54-50(58-52)38-27-19-34(4)20-28-38/h5-30H,1-4H3.
What are the key properties of 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine has a molecular weight of 746.92 g/mol, XLogP of 12.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 58454309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).