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

C56H46N6 — CID 58454329

IUPAC2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine
SMILESCc1cccc(C)c1-c1nc(-c2c(C)cccc2C)nc(-c2cc3c4ccccc4c(-c4nc(-c5c(C)cccc5C)nc(-c5c(C)cccc5C)n4)cc3c3ccccc23)n1
InChIInChI=1S/C56H46N6/c1-31-17-13-18-32(2)47(31)53-57-51(58-54(61-53)48-33(3)19-14-20-34(48)4)45-29-43-40-26-10-12-28-42(40)46(30-44(43)39-25-9-11-27-41(39)45)52-59-55(49-35(5)21-15-22-36(49)6)62-56(60-52)50-37(7)23-16-24-38(50)8/h9-30H,1-8H3
InChIKeyKFJRDXKHHZJRAB-UHFFFAOYSA-N
MW803.03 g/mol
LogP13.99
Rot. Bonds6

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

2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine (PubChem CID 58454329) has the molecular formula C56H46N6 and a molecular weight of 803.03 g/mol. Its IUPAC name is 2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine
PubChem CID58454329
Molecular FormulaC56H46N6
Molecular Weight803.03 g/mol
Exact Mass802.38
IUPAC Name2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine
SMILESCc1cccc(C)c1-c1nc(-c2c(C)cccc2C)nc(-c2cc3c4ccccc4c(-c4nc(-c5c(C)cccc5C)nc(-c5c(C)cccc5C)n4)cc3c3ccccc23)n1
InChIInChI=1S/C56H46N6/c1-31-17-13-18-32(2)47(31)53-57-51(58-54(61-53)48-33(3)19-14-20-34(48)4)45-29-43-40-26-10-12-28-42(40)46(30-44(43)39-25-9-11-27-41(39)45)52-59-55(49-35(5)21-15-22-36(49)6)62-56(60-52)50-37(7)23-16-24-38(50)8/h9-30H,1-8H3
InChIKeyKFJRDXKHHZJRAB-UHFFFAOYSA-N
XLogP13.99
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.03
LogP ≤ 513.99
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(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine (CID 58454329) is 2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine is Cc1cccc(C)c1-c1nc(-c2c(C)cccc2C)nc(-c2cc3c4ccccc4c(-c4nc(-c5c(C)cccc5C)nc(-c5c(C)cccc5C)n4)cc3c3ccccc23)n1.
What is the InChIKey of 2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine?
The InChIKey is KFJRDXKHHZJRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N6/c1-31-17-13-18-32(2)47(31)53-57-51(58-54(61-53)48-33(3)19-14-20-34(48)4)45-29-43-40-26-10-12-28-42(40)46(30-44(43)39-25-9-11-27-41(39)45)52-59-55(49-35(5)21-15-22-36(49)6)62-56(60-52)50-37(7)23-16-24-38(50)8/h9-30H,1-8H3.
What are the key properties of 2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine?
2-[12-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine has a molecular weight of 803.03 g/mol, XLogP of 13.99, 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(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]chrysen-6-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine is sourced from PubChem (CID 58454329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).