2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine

C58H52N6 — CID 58454357

IUPAC2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine
SMILESCc1cc(C)c(-c2nc(-c3c(C)cc(C)cc3C)nc(-c3ccc4ccc5c(-c6nc(-c7c(C)cc(C)cc7C)nc(-c7c(C)cc(C)cc7C)n6)ccc6ccc3c4c65)n2)c(C)c1
InChIInChI=1S/C58H52N6/c1-29-21-33(5)47(34(6)22-29)55-59-53(60-56(63-55)48-35(7)23-30(2)24-36(48)8)45-19-15-41-14-18-44-46(20-16-42-13-17-43(45)51(41)52(42)44)54-61-57(49-37(9)25-31(3)26-38(49)10)64-58(62-54)50-39(11)27-32(4)28-40(50)12/h13-28H,1-12H3
InChIKeyZAMULXBAGOFNMX-UHFFFAOYSA-N
MW833.10 g/mol
LogP14.66
Rot. Bonds6

About 2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine

2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine (PubChem CID 58454357) has the molecular formula C58H52N6 and a molecular weight of 833.10 g/mol. Its IUPAC name is 2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine
PubChem CID58454357
Molecular FormulaC58H52N6
Molecular Weight833.10 g/mol
Exact Mass832.43
IUPAC Name2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine
SMILESCc1cc(C)c(-c2nc(-c3c(C)cc(C)cc3C)nc(-c3ccc4ccc5c(-c6nc(-c7c(C)cc(C)cc7C)nc(-c7c(C)cc(C)cc7C)n6)ccc6ccc3c4c65)n2)c(C)c1
InChIInChI=1S/C58H52N6/c1-29-21-33(5)47(34(6)22-29)55-59-53(60-56(63-55)48-35(7)23-30(2)24-36(48)8)45-19-15-41-14-18-44-46(20-16-42-13-17-43(45)51(41)52(42)44)54-61-57(49-37(9)25-31(3)26-38(49)10)64-58(62-54)50-39(11)27-32(4)28-40(50)12/h13-28H,1-12H3
InChIKeyZAMULXBAGOFNMX-UHFFFAOYSA-N
XLogP14.66
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.10
LogP ≤ 514.66
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-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine (CID 58454357) is 2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine is Cc1cc(C)c(-c2nc(-c3c(C)cc(C)cc3C)nc(-c3ccc4ccc5c(-c6nc(-c7c(C)cc(C)cc7C)nc(-c7c(C)cc(C)cc7C)n6)ccc6ccc3c4c65)n2)c(C)c1.
What is the InChIKey of 2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine?
The InChIKey is ZAMULXBAGOFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52N6/c1-29-21-33(5)47(34(6)22-29)55-59-53(60-56(63-55)48-35(7)23-30(2)24-36(48)8)45-19-15-41-14-18-44-46(20-16-42-13-17-43(45)51(41)52(42)44)54-61-57(49-37(9)25-31(3)26-38(49)10)64-58(62-54)50-39(11)27-32(4)28-40(50)12/h13-28H,1-12H3.
What are the key properties of 2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine?
2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine has a molecular weight of 833.10 g/mol, XLogP of 14.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine is sourced from PubChem (CID 58454357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).