N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine

C34H33BN4O2 — CID 144830896

About N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine

N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine (PubChem CID 144830896) has the molecular formula C34H33BN4O2 and a molecular weight of 540.48 g/mol. Its IUPAC name is N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine
• PubChem CID: 144830896
• Molecular Formula: C34H33BN4O2
• Molecular Weight: 540.48 g/mol
• Exact Mass: 540.27
• IUPAC Name: N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine
• SMILES: CC1(C)OB(C2=Cc3c(c4ccccc4n3-c3ncc(N(c4ccccc4)c4ccccc4)cn3)CC2)OC1(C)C
• InChI: InChI=1S/C34H33BN4O2/c1-33(2)34(3,4)41-35(40-33)24-19-20-29-28-17-11-12-18-30(28)39(31(29)21-24)32-36-22-27(23-37-32)38(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-18,21-23H,19-20H2,1-4H3
• InChIKey: VEQNAGCJNVRMNC-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 52.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine?

The IUPAC name of N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine (CID 144830896) is N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine.

What is the SMILES notation for N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine?

The canonical SMILES for N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine is CC1(C)OB(C2=Cc3c(c4ccccc4n3-c3ncc(N(c4ccccc4)c4ccccc4)cn3)CC2)OC1(C)C.

What is the InChIKey of N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine?

The InChIKey is VEQNAGCJNVRMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BN4O2/c1-33(2)34(3,4)41-35(40-33)24-19-20-29-28-17-11-12-18-30(28)39(31(29)21-24)32-36-22-27(23-37-32)38(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-18,21-23H,19-20H2,1-4H3.

What are the key properties of N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine?

N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine has a molecular weight of 540.48 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydrocarbazol-9-yl]pyrimidin-5-amine is sourced from PubChem (CID 144830896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).