2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane

C83H137N17 — CID 159686931

IUPAC2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)ncn1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccnc(C)n1.Cc1ccnc(C)n1.Cc1cnc(C)cn1.Cc1cnc(C)cn1.Cc1cnc(C)nc1.Cc1cncc(C)n1.Cc1ncnc(C)n1
InChIInChI=1S/C16H14.7C6H8N2.C5H7N3.10C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;2*1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)8-4-7-5;1-5-3-7-6(2)8-4-5;2*1-5-3-4-7-6(2)8-5;1-4-6-3-7-5(2)8-4;10*1-2/h3-10H,1-2H3;7*3-4H,1-2H3;3H,1-2H3;10*1-2H3
InChIKeyMVXLSFRQKYLBNI-UHFFFAOYSA-N
MW1373.13 g/mol
LogP23.01
Rot. Bonds

About 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane

2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane (PubChem CID 159686931) has the molecular formula C83H137N17 and a molecular weight of 1373.13 g/mol. Its IUPAC name is 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane.

Molecular Properties

Compound Name2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane
PubChem CID159686931
Molecular FormulaC83H137N17
Molecular Weight1373.13 g/mol
Exact Mass1372.12
IUPAC Name2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)ncn1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccnc(C)n1.Cc1ccnc(C)n1.Cc1cnc(C)cn1.Cc1cnc(C)cn1.Cc1cnc(C)nc1.Cc1cncc(C)n1.Cc1ncnc(C)n1
InChIInChI=1S/C16H14.7C6H8N2.C5H7N3.10C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;2*1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)8-4-7-5;1-5-3-7-6(2)8-4-5;2*1-5-3-4-7-6(2)8-5;1-4-6-3-7-5(2)8-4;10*1-2/h3-10H,1-2H3;7*3-4H,1-2H3;3H,1-2H3;10*1-2H3
InChIKeyMVXLSFRQKYLBNI-UHFFFAOYSA-N
XLogP23.01
TPSA219.13 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.13
LogP ≤ 523.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane?
The IUPAC name of 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane (CID 159686931) is 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane.
What is the SMILES notation for 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane?
The canonical SMILES for 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(C)ncn1.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccnc(C)n1.Cc1ccnc(C)n1.Cc1cnc(C)cn1.Cc1cnc(C)cn1.Cc1cnc(C)nc1.Cc1cncc(C)n1.Cc1ncnc(C)n1.
What is the InChIKey of 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane?
The InChIKey is MVXLSFRQKYLBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.7C6H8N2.C5H7N3.10C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;2*1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)8-4-7-5;1-5-3-7-6(2)8-4-5;2*1-5-3-4-7-6(2)8-5;1-4-6-3-7-5(2)8-4;10*1-2/h3-10H,1-2H3;7*3-4H,1-2H3;3H,1-2H3;10*1-2H3.
What are the key properties of 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane?
2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane has a molecular weight of 1373.13 g/mol, XLogP of 23.01, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethylphenanthrene;bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethyl-1,3,5-triazine;ethane is sourced from PubChem (CID 159686931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).