2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine

C54H35N9 — CID 91499684

IUPAC2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine
SMILESCc1ccccc1-c1nc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc(-c6ccccn6)nc(-c6ccccn6)n5)cc4)c4ccccc34)cc2)nc(-c2ccccn2)n1
InChIInChI=1S/C54H35N9/c1-34-14-2-3-15-39(34)51-58-49(59-52(62-51)44-20-8-11-31-55-44)37-27-23-35(24-28-37)47-40-16-4-6-18-42(40)48(43-19-7-5-17-41(43)47)36-25-29-38(30-26-36)50-60-53(45-21-9-12-32-56-45)63-54(61-50)46-22-10-13-33-57-46/h2-33H,1H3
InChIKeyNXBFLKXEZBLHGV-UHFFFAOYSA-N
MW809.94 g/mol
LogP12.19
Rot. Bonds8

About 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine

2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine (PubChem CID 91499684) has the molecular formula C54H35N9 and a molecular weight of 809.94 g/mol. Its IUPAC name is 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine
PubChem CID91499684
Molecular FormulaC54H35N9
Molecular Weight809.94 g/mol
Exact Mass809.30
IUPAC Name2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine
SMILESCc1ccccc1-c1nc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc(-c6ccccn6)nc(-c6ccccn6)n5)cc4)c4ccccc34)cc2)nc(-c2ccccn2)n1
InChIInChI=1S/C54H35N9/c1-34-14-2-3-15-39(34)51-58-49(59-52(62-51)44-20-8-11-31-55-44)37-27-23-35(24-28-37)47-40-16-4-6-18-42(40)48(43-19-7-5-17-41(43)47)36-25-29-38(30-26-36)50-60-53(45-21-9-12-32-56-45)63-54(61-50)46-22-10-13-33-57-46/h2-33H,1H3
InChIKeyNXBFLKXEZBLHGV-UHFFFAOYSA-N
XLogP12.19
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.94
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine with MolForge

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Related Compounds

4,6-Dimethyl-N'-(3-Pyridin-2-Ylisoquinolin-1-Yl)pyrimidine-2-Carboximidamide
CID 44363627
2-(2,6-dipyridin-2-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 4174337
N,N-dimethyl-2-[4-[6-[(4-propan-2-ylphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanamine
CID 127041889
US10167270, Example 17
CID 124168021
2-(2-Naphthyl)-6-[4-(2-pyridyl)piperazin-1-yl]pyrazine
CID 6482659
4-(4-Benzylpiperazin-1-yl)-2-phenyl-6-(5-phenylpyridin-3-yl)pyrimidine
CID 4069661
(1S,2S)-1-N-[[8-[[[(1S,2S)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 101496685
(1R,2R)-1-N-[[8-[[[(1R,2R)-2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]amino]methyl]anthracen-1-yl]methyl]-2-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 162651592
N-[[10-[[bis(2-pyridylmethyl)amino]methyl]-9-anthryl]methyl]-1-(2-pyridyl)-N-(2-pyridylmethyl)methanamine
CID 10175868
6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine
CID 71617803
N-[(2'-Methyl[2,4'-bipyridin]-5-yl)methyl]-6-(2-pyrazinyl)-1-isoquinolinamine
CID 71617872
6-(6-methyl-3-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine
CID 71617874

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine?
The IUPAC name of 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine (CID 91499684) is 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine?
The canonical SMILES for 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine is Cc1ccccc1-c1nc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5nc(-c6ccccn6)nc(-c6ccccn6)n5)cc4)c4ccccc34)cc2)nc(-c2ccccn2)n1.
What is the InChIKey of 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine?
The InChIKey is NXBFLKXEZBLHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N9/c1-34-14-2-3-15-39(34)51-58-49(59-52(62-51)44-20-8-11-31-55-44)37-27-23-35(24-28-37)47-40-16-4-6-18-42(40)48(43-19-7-5-17-41(43)47)36-25-29-38(30-26-36)50-60-53(45-21-9-12-32-56-45)63-54(61-50)46-22-10-13-33-57-46/h2-33H,1H3.
What are the key properties of 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine?
2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine has a molecular weight of 809.94 g/mol, XLogP of 12.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[4-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]anthracen-9-yl]phenyl]-4-(2-methylphenyl)-6-pyridin-2-yl-1,3,5-triazine is sourced from PubChem (CID 91499684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).