2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine

C45H37N5 — CID 58233342

IUPAC2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine
SMILESCC1(C)CCC(C)(C)c2c1cc(-c1c3ccccc3c(-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)c3ccccc13)c1ccccc21
InChIInChI=1S/C45H37N5/c1-44(2)23-24-45(3,4)40-33-20-10-5-15-28(33)34(27-35(40)44)38-29-16-6-8-18-31(29)39(32-19-9-7-17-30(32)38)43-49-41(36-21-11-13-25-46-36)48-42(50-43)37-22-12-14-26-47-37/h5-22,25-27H,23-24H2,1-4H3
InChIKeyIOKFGRHWULPPHL-UHFFFAOYSA-N
MW647.83 g/mol
LogP11.14
Rot. Bonds4

About 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine

2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine (PubChem CID 58233342) has the molecular formula C45H37N5 and a molecular weight of 647.83 g/mol. Its IUPAC name is 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine
PubChem CID58233342
Molecular FormulaC45H37N5
Molecular Weight647.83 g/mol
Exact Mass647.30
IUPAC Name2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine
SMILESCC1(C)CCC(C)(C)c2c1cc(-c1c3ccccc3c(-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)c3ccccc13)c1ccccc21
InChIInChI=1S/C45H37N5/c1-44(2)23-24-45(3,4)40-33-20-10-5-15-28(33)34(27-35(40)44)38-29-16-6-8-18-31(29)39(32-19-9-7-17-30(32)38)43-49-41(36-21-11-13-25-46-36)48-42(50-43)37-22-12-14-26-47-37/h5-22,25-27H,23-24H2,1-4H3
InChIKeyIOKFGRHWULPPHL-UHFFFAOYSA-N
XLogP11.14
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine?
The IUPAC name of 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine (CID 58233342) is 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine is CC1(C)CCC(C)(C)c2c1cc(-c1c3ccccc3c(-c3nc(-c4ccccn4)nc(-c4ccccn4)n3)c3ccccc13)c1ccccc21.
What is the InChIKey of 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine?
The InChIKey is IOKFGRHWULPPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N5/c1-44(2)23-24-45(3,4)40-33-20-10-5-15-28(33)34(27-35(40)44)38-29-16-6-8-18-31(29)39(32-19-9-7-17-30(32)38)43-49-41(36-21-11-13-25-46-36)48-42(50-43)37-22-12-14-26-47-37/h5-22,25-27H,23-24H2,1-4H3.
What are the key properties of 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine?
2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine has a molecular weight of 647.83 g/mol, XLogP of 11.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dipyridin-2-yl-6-[10-(1,1,4,4-tetramethyl-2,3-dihydrophenanthren-9-yl)anthracen-9-yl]-1,3,5-triazine is sourced from PubChem (CID 58233342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).