2-cyclohexyl-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

C32H35BN4O2 — CID 140838456

IUPAC2-cyclohexyl-4-phenyl-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(-c5ccccc5)nc(C5CCCCC5)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C32H35BN4O2/c1-31(2)32(3,4)39-33(38-31)26-18-15-22(16-19-26)27-20-17-25(21-34-27)30-36-28(23-11-7-5-8-12-23)35-29(37-30)24-13-9-6-10-14-24/h5,7-8,11-12,15-21,24H,6,9-10,13-14H2,1-4H3
InChIKeyPDVZSQPRGFYNTH-UHFFFAOYSA-N
MW518.47 g/mol
LogP6.61
Rot. Bonds5

About 2-cyclohexyl-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine

2-cyclohexyl-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140838456) has the molecular formula C32H35BN4O2 and a molecular weight of 518.47 g/mol. Its IUPAC name is 2-cyclohexyl-4-phenyl-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-cyclohexyl-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine
PubChem CID140838456
Molecular FormulaC32H35BN4O2
Molecular Weight518.47 g/mol
Exact Mass518.29
IUPAC Name2-cyclohexyl-4-phenyl-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(-c5ccccc5)nc(C5CCCCC5)n4)cn3)cc2)OC1(C)C
InChIInChI=1S/C32H35BN4O2/c1-31(2)32(3,4)39-33(38-31)26-18-15-22(16-19-26)27-20-17-25(21-34-27)30-36-28(23-11-7-5-8-12-23)35-29(37-30)24-13-9-6-10-14-24/h5,7-8,11-12,15-21,24H,6,9-10,13-14H2,1-4H3
InChIKeyPDVZSQPRGFYNTH-UHFFFAOYSA-N
XLogP6.61
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-phenyl-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-cyclohexyl-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine (CID 140838456) is 2-cyclohexyl-4-phenyl-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-cyclohexyl-4-phenyl-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-cyclohexyl-4-phenyl-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(-c5ccccc5)nc(C5CCCCC5)n4)cn3)cc2)OC1(C)C.
What is the InChIKey of 2-cyclohexyl-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is PDVZSQPRGFYNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BN4O2/c1-31(2)32(3,4)39-33(38-31)26-18-15-22(16-19-26)27-20-17-25(21-34-27)30-36-28(23-11-7-5-8-12-23)35-29(37-30)24-13-9-6-10-14-24/h5,7-8,11-12,15-21,24H,6,9-10,13-14H2,1-4H3.
What are the key properties of 2-cyclohexyl-4-phenyl-6-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]-1,3,5-triazine?
2-cyclohexyl-4-phenyl-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 518.47 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-phenyl-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 140838456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).