2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

C34H29BN4O2 — CID 140796923

IUPAC2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccccn4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)OC1(C)C
InChIInChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)24-18-16-22(17-19-24)30-37-31(39-32(38-30)29-15-9-10-20-36-29)28-21-23-11-5-6-12-25(23)26-13-7-8-14-27(26)28/h5-21H,1-4H3
InChIKeyBVUJFLQRONKKQN-UHFFFAOYSA-N
MW536.44 g/mol
LogP6.87
Rot. Bonds4

About 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine

2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 140796923) has the molecular formula C34H29BN4O2 and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID140796923
Molecular FormulaC34H29BN4O2
Molecular Weight536.44 g/mol
Exact Mass536.24
IUPAC Name2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccccn4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)OC1(C)C
InChIInChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)24-18-16-22(17-19-24)30-37-31(39-32(38-30)29-15-9-10-20-36-29)28-21-23-11-5-6-12-25(23)26-13-7-8-14-27(26)28/h5-21H,1-4H3
InChIKeyBVUJFLQRONKKQN-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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 140796923) is 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3nc(-c4ccccn4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)OC1(C)C.
What is the InChIKey of 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is BVUJFLQRONKKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN4O2/c1-33(2)34(3,4)41-35(40-33)24-18-16-22(17-19-24)30-37-31(39-32(38-30)29-15-9-10-20-36-29)28-21-23-11-5-6-12-25(23)26-13-7-8-14-27(26)28/h5-21H,1-4H3.
What are the key properties of 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine 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 2-phenanthren-9-yl-4-pyridin-2-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 140796923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).