2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine

C42H33BN4O2 — CID 140797014

IUPAC2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine
SMILESCC1(C)OB(c2c3ccccc3c(-c3nc(-c4cccnc4)nc(-c4cc5ccccc5c5ccccc45)n3)c3ccccc23)OC1(C)C
InChIInChI=1S/C42H33BN4O2/c1-41(2)42(3,4)49-43(48-41)37-33-21-11-9-19-31(33)36(32-20-10-12-22-34(32)37)40-46-38(27-15-13-23-44-25-27)45-39(47-40)35-24-26-14-5-6-16-28(26)29-17-7-8-18-30(29)35/h5-25H,1-4H3
InChIKeyGCQMTZPGARSSHI-UHFFFAOYSA-N
MW636.56 g/mol
LogP9.18
Rot. Bonds4

About 2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine

2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine (PubChem CID 140797014) has the molecular formula C42H33BN4O2 and a molecular weight of 636.56 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine
PubChem CID140797014
Molecular FormulaC42H33BN4O2
Molecular Weight636.56 g/mol
Exact Mass636.27
IUPAC Name2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine
SMILESCC1(C)OB(c2c3ccccc3c(-c3nc(-c4cccnc4)nc(-c4cc5ccccc5c5ccccc45)n3)c3ccccc23)OC1(C)C
InChIInChI=1S/C42H33BN4O2/c1-41(2)42(3,4)49-43(48-41)37-33-21-11-9-19-31(33)36(32-20-10-12-22-34(32)37)40-46-38(27-15-13-23-44-25-27)45-39(47-40)35-24-26-14-5-6-16-28(26)29-17-7-8-18-30(29)35/h5-25H,1-4H3
InChIKeyGCQMTZPGARSSHI-UHFFFAOYSA-N
XLogP9.18
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 59.18
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_2', '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-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine?
The IUPAC name of 2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine (CID 140797014) is 2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine.
What is the SMILES notation for 2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine?
The canonical SMILES for 2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine is CC1(C)OB(c2c3ccccc3c(-c3nc(-c4cccnc4)nc(-c4cc5ccccc5c5ccccc45)n3)c3ccccc23)OC1(C)C.
What is the InChIKey of 2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine?
The InChIKey is GCQMTZPGARSSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33BN4O2/c1-41(2)42(3,4)49-43(48-41)37-33-21-11-9-19-31(33)36(32-20-10-12-22-34(32)37)40-46-38(27-15-13-23-44-25-27)45-39(47-40)35-24-26-14-5-6-16-28(26)29-17-7-8-18-30(29)35/h5-25H,1-4H3.
What are the key properties of 2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine?
2-phenanthren-9-yl-4-pyridin-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine has a molecular weight of 636.56 g/mol, XLogP of 9.18, 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-3-yl-6-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]-1,3,5-triazine is sourced from PubChem (CID 140797014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).