2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

C40H41BN4O2 — CID 140838529

IUPAC2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccc6c(c5)CCCC6)nc(-c5ccc6c(c5)CCCC6)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C40H41BN4O2/c1-39(2)40(3,4)47-41(46-39)34-20-17-28(18-21-34)35-22-19-33(25-42-35)38-44-36(31-15-13-26-9-5-7-11-29(26)23-31)43-37(45-38)32-16-14-27-10-6-8-12-30(27)24-32/h13-25H,5-12H2,1-4H3
InChIKeyJTJZFFGOKYXIOC-UHFFFAOYSA-N
MW620.61 g/mol
LogP7.99
Rot. Bonds5

About 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140838529) has the molecular formula C40H41BN4O2 and a molecular weight of 620.61 g/mol. Its IUPAC name is 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID140838529
Molecular FormulaC40H41BN4O2
Molecular Weight620.61 g/mol
Exact Mass620.33
IUPAC Name2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccc6c(c5)CCCC6)nc(-c5ccc6c(c5)CCCC6)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C40H41BN4O2/c1-39(2)40(3,4)47-41(46-39)34-20-17-28(18-21-34)35-22-19-33(25-42-35)38-44-36(31-15-13-26-9-5-7-11-29(26)23-31)43-37(45-38)32-16-14-27-10-6-8-12-30(27)24-32/h13-25H,5-12H2,1-4H3
InChIKeyJTJZFFGOKYXIOC-UHFFFAOYSA-N
XLogP7.99
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.61
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
CID 129849643
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CID 58261643
2,4-Bis(4-tert-butylphenyl)-6-[6-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine
CID 58261670
2,4-Bis(4-tert-butylphenyl)-6-[6-[4-(4-fluorophenyl)phenyl]-3-pyridinyl]-1,3,5-triazine
CID 58261748
2,4-Bis(4-tert-butylphenyl)-6-[6-(4-fluorophenyl)-3-pyridinyl]-1,3,5-triazine
CID 58261753
2,4-Bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridin-3-yl]-1,3,5-triazine
CID 58280784
8-(4-(4,6-Di(naphthalen-2-yl)-1,3,5-triazin-2-yl)phenyl)quinoline
CID 58322556
4,6-Diphenyl-2-[5-(9-phenanthryl)-3-(3-pyridyl)phenyl]-1,3,5-triazine
CID 86669952
4-(6-Fluoro-9,10-dinaphthalen-2-ylanthracen-2-yl)-2-phenylpyrimidine
CID 90361580
2-[5-[9,10-Dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]pyridin-2-yl]pyrimidine
CID 90362425
2-[4-(Difluoromethyl)phenyl]-4-[10-[2-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]anthracen-9-yl]pyrimidine
CID 118252584
2,4-Bis(4-tert-butylphenyl)-6-[6-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine
CID 118857240

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 140838529) is 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccc6c(c5)CCCC6)nc(-c5ccc6c(c5)CCCC6)n4)cn3)cc2)OC1(C)C.
What is the InChIKey of 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is JTJZFFGOKYXIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41BN4O2/c1-39(2)40(3,4)47-41(46-39)34-20-17-28(18-21-34)35-22-19-33(25-42-35)38-44-36(31-15-13-26-9-5-7-11-29(26)23-31)43-37(45-38)32-16-14-27-10-6-8-12-30(27)24-32/h13-25H,5-12H2,1-4H3.
What are the key properties of 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 620.61 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 140838529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).