2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine

C46H44Br2N4 — CID 129258764

IUPAC2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3nc(-c4ccc(Br)c5ccccc45)nc(-c4ccc(Br)c5ccccc45)n3)cn2)cc1
InChIInChI=1S/C46H44Br2N4/c1-2-3-4-5-6-7-8-9-10-11-16-32-21-23-33(24-22-32)43-30-25-34(31-49-43)44-50-45(39-26-28-41(47)37-19-14-12-17-35(37)39)52-46(51-44)40-27-29-42(48)38-20-15-13-18-36(38)40/h12-15,17-31H,2-11,16H2,1H3
InChIKeyMTNGSQSPGPMBNN-UHFFFAOYSA-N
MW812.69 g/mol
LogP14.23
Rot. Bonds15

About 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine

2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine (PubChem CID 129258764) has the molecular formula C46H44Br2N4 and a molecular weight of 812.69 g/mol. Its IUPAC name is 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine
PubChem CID129258764
Molecular FormulaC46H44Br2N4
Molecular Weight812.69 g/mol
Exact Mass810.19
IUPAC Name2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3nc(-c4ccc(Br)c5ccccc45)nc(-c4ccc(Br)c5ccccc45)n3)cn2)cc1
InChIInChI=1S/C46H44Br2N4/c1-2-3-4-5-6-7-8-9-10-11-16-32-21-23-33(24-22-32)43-30-25-34(31-49-43)44-50-45(39-26-28-41(47)37-19-14-12-17-35(37)39)52-46(51-44)40-27-29-42(48)38-20-15-13-18-36(38)40/h12-15,17-31H,2-11,16H2,1H3
InChIKeyMTNGSQSPGPMBNN-UHFFFAOYSA-N
XLogP14.23
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.69
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine (CID 129258764) is 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine is CCCCCCCCCCCCc1ccc(-c2ccc(-c3nc(-c4ccc(Br)c5ccccc45)nc(-c4ccc(Br)c5ccccc45)n3)cn2)cc1.
What is the InChIKey of 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine?
The InChIKey is MTNGSQSPGPMBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44Br2N4/c1-2-3-4-5-6-7-8-9-10-11-16-32-21-23-33(24-22-32)43-30-25-34(31-49-43)44-50-45(39-26-28-41(47)37-19-14-12-17-35(37)39)52-46(51-44)40-27-29-42(48)38-20-15-13-18-36(38)40/h12-15,17-31H,2-11,16H2,1H3.
What are the key properties of 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine?
2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine has a molecular weight of 812.69 g/mol, XLogP of 14.23, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-bromonaphthalen-1-yl)-6-[6-(4-dodecylphenyl)-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 129258764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).