3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline

C34H29BN4O2 — CID 140796903

IUPAC3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccccc5cn4)n3)cc2)OC1(C)C
InChIInChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)28-17-15-23(16-18-28)30-37-31(26-14-13-22-9-5-6-10-24(22)19-26)39-32(38-30)29-20-25-11-7-8-12-27(25)21-36-29/h5-21H,1-4H3
InChIKeyKMFDAYBZAMUFKY-UHFFFAOYSA-N
MW536.44 g/mol
LogP6.87
Rot. Bonds4

About 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline

3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline (PubChem CID 140796903) has the molecular formula C34H29BN4O2 and a molecular weight of 536.44 g/mol. Its IUPAC name is 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline.

Molecular Properties

Compound Name3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
PubChem CID140796903
Molecular FormulaC34H29BN4O2
Molecular Weight536.44 g/mol
Exact Mass536.24
IUPAC Name3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccccc5cn4)n3)cc2)OC1(C)C
InChIInChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)28-17-15-23(16-18-28)30-37-31(26-14-13-22-9-5-6-10-24(22)19-26)39-32(38-30)29-20-25-11-7-8-12-27(25)21-36-29/h5-21H,1-4H3
InChIKeyKMFDAYBZAMUFKY-UHFFFAOYSA-N
XLogP6.87
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 56.87
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 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
The IUPAC name of 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline (CID 140796903) is 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline.
What is the SMILES notation for 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
The canonical SMILES for 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline is CC1(C)OB(c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccccc5cn4)n3)cc2)OC1(C)C.
What is the InChIKey of 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
The InChIKey is KMFDAYBZAMUFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)28-17-15-23(16-18-28)30-37-31(26-14-13-22-9-5-6-10-24(22)19-26)39-32(38-30)29-20-25-11-7-8-12-27(25)21-36-29/h5-21H,1-4H3.
What are the key properties of 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline has a molecular weight of 536.44 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-naphthalen-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline is sourced from PubChem (CID 140796903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).