2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine

C45H36BN3O2 — CID 123153381

IUPAC2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C45H36BN3O2/c1-44(2)45(3,4)51-46(50-44)32-25-23-29(24-26-32)37-27-38-35-21-13-14-22-36(35)40(28-39(38)34-20-12-11-19-33(34)37)43-48-41(30-15-7-5-8-16-30)47-42(49-43)31-17-9-6-10-18-31/h5-28H,1-4H3
InChIKeyRBNQFTBZEKZOTI-UHFFFAOYSA-N
MW661.61 g/mol
LogP10.30
Rot. Bonds5

About 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine

2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine (PubChem CID 123153381) has the molecular formula C45H36BN3O2 and a molecular weight of 661.61 g/mol. Its IUPAC name is 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine
PubChem CID123153381
Molecular FormulaC45H36BN3O2
Molecular Weight661.61 g/mol
Exact Mass661.29
IUPAC Name2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C45H36BN3O2/c1-44(2)45(3,4)51-46(50-44)32-25-23-29(24-26-32)37-27-38-35-21-13-14-22-36(35)40(28-39(38)34-20-12-11-19-33(34)37)43-48-41(30-15-7-5-8-16-30)47-42(49-43)31-17-9-6-10-18-31/h5-28H,1-4H3
InChIKeyRBNQFTBZEKZOTI-UHFFFAOYSA-N
XLogP10.30
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.61
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine (CID 123153381) is 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4ccccc34)cc2)OC1(C)C.
What is the InChIKey of 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine?
The InChIKey is RBNQFTBZEKZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36BN3O2/c1-44(2)45(3,4)51-46(50-44)32-25-23-29(24-26-32)37-27-38-35-21-13-14-22-36(35)40(28-39(38)34-20-12-11-19-33(34)37)43-48-41(30-15-7-5-8-16-30)47-42(49-43)31-17-9-6-10-18-31/h5-28H,1-4H3.
What are the key properties of 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine?
2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine has a molecular weight of 661.61 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]chrysen-6-yl]-1,3,5-triazine is sourced from PubChem (CID 123153381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).