2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine

C91H56N8 — CID 130271478

IUPAC2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
SMILESCc1c(-c2cncc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)n4)c3)c2)cccc1-c1nc(-c2ccc(-c3ccncc3)cc2)nc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)n1
InChIInChI=1S/C91H56N8/c1-55-76(17-8-18-77(55)91-98-88(69-33-21-58(22-34-69)59-47-49-92-50-48-59)95-89(99-91)71-37-25-61(26-38-71)79-44-40-67-30-28-63-12-6-14-65-42-46-81(79)85(67)83(63)65)75-52-74(53-93-54-75)72-15-7-16-73(51-72)90-96-86(68-31-19-57(20-32-68)56-9-3-2-4-10-56)94-87(97-90)70-35-23-60(24-36-70)78-43-39-66-29-27-62-11-5-13-64-41-45-80(78)84(66)82(62)64/h2-54H,1H3
InChIKeyKUJXOUVDAVINSC-UHFFFAOYSA-N
MW1261.50 g/mol
LogP22.95
Rot. Bonds12

About 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine

2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine (PubChem CID 130271478) has the molecular formula C91H56N8 and a molecular weight of 1261.50 g/mol. Its IUPAC name is 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
PubChem CID130271478
Molecular FormulaC91H56N8
Molecular Weight1261.50 g/mol
Exact Mass1260.46
IUPAC Name2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
SMILESCc1c(-c2cncc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)n4)c3)c2)cccc1-c1nc(-c2ccc(-c3ccncc3)cc2)nc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)n1
InChIInChI=1S/C91H56N8/c1-55-76(17-8-18-77(55)91-98-88(69-33-21-58(22-34-69)59-47-49-92-50-48-59)95-89(99-91)71-37-25-61(26-38-71)79-44-40-67-30-28-63-12-6-14-65-42-46-81(79)85(67)83(63)65)75-52-74(53-93-54-75)72-15-7-16-73(51-72)90-96-86(68-31-19-57(20-32-68)56-9-3-2-4-10-56)94-87(97-90)70-35-23-60(24-36-70)78-43-39-66-29-27-62-11-5-13-64-41-45-80(78)84(66)82(62)64/h2-54H,1H3
InChIKeyKUJXOUVDAVINSC-UHFFFAOYSA-N
XLogP22.95
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.50
LogP ≤ 522.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine (CID 130271478) is 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine is Cc1c(-c2cncc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)n4)c3)c2)cccc1-c1nc(-c2ccc(-c3ccncc3)cc2)nc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)n1.
What is the InChIKey of 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine?
The InChIKey is KUJXOUVDAVINSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H56N8/c1-55-76(17-8-18-77(55)91-98-88(69-33-21-58(22-34-69)59-47-49-92-50-48-59)95-89(99-91)71-37-25-61(26-38-71)79-44-40-67-30-28-63-12-6-14-65-42-46-81(79)85(67)83(63)65)75-52-74(53-93-54-75)72-15-7-16-73(51-72)90-96-86(68-31-19-57(20-32-68)56-9-3-2-4-10-56)94-87(97-90)70-35-23-60(24-36-70)78-43-39-66-29-27-62-11-5-13-64-41-45-80(78)84(66)82(62)64/h2-54H,1H3.
What are the key properties of 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine?
2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine has a molecular weight of 1261.50 g/mol, XLogP of 22.95, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[5-[3-[4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridinyl]phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 130271478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).