7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine

C50H52B2N6O4 — CID 139190156

IUPAC7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
SMILESCC1(C)OB(c2cc3c(-c4ccccc4)ncnc3n2Cc2ccccc2)OC1(C)C.CC1(C)OB(c2cc3c(-c4ccccc4)ncnc3n2Cc2ccccc2)OC1(C)C
InChIInChI=1S/2C25H26BN3O2/c2*1-24(2)25(3,4)31-26(30-24)21-15-20-22(19-13-9-6-10-14-19)27-17-28-23(20)29(21)16-18-11-7-5-8-12-18/h2*5-15,17H,16H2,1-4H3
InChIKeyRURFEYJBZAFBHL-UHFFFAOYSA-N
MW822.63 g/mol
LogP8.89
Rot. Bonds8

About 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine

7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (PubChem CID 139190156) has the molecular formula C50H52B2N6O4 and a molecular weight of 822.63 g/mol. Its IUPAC name is 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
PubChem CID139190156
Molecular FormulaC50H52B2N6O4
Molecular Weight822.63 g/mol
Exact Mass822.42
IUPAC Name7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
SMILESCC1(C)OB(c2cc3c(-c4ccccc4)ncnc3n2Cc2ccccc2)OC1(C)C.CC1(C)OB(c2cc3c(-c4ccccc4)ncnc3n2Cc2ccccc2)OC1(C)C
InChIInChI=1S/2C25H26BN3O2/c2*1-24(2)25(3,4)31-26(30-24)21-15-20-22(19-13-9-6-10-14-19)27-17-28-23(20)29(21)16-18-11-7-5-8-12-18/h2*5-15,17H,16H2,1-4H3
InChIKeyRURFEYJBZAFBHL-UHFFFAOYSA-N
XLogP8.89
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.63
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-indolo[2,3-b]quinolin-6-yl-N-(3-indolo[2,3-b]quinolin-6-ylpropyl)-N-methylpropan-1-amine
CID 172455404
3-[2-(Difluoromethyl)-4-pyridinyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 168167312
7-Benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine
CID 25229346
2,4-Bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;2,4-bis(4-tert-butylphenyl)-6-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
CID 58280814
9-[4,6-Bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]-3,6-ditert-butylcarbazole
CID 58518455
[3,5-Bis(pyrrolo[2,3-b]pyridin-1-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 58601734
9-Phenyl-3-[6-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)-2-pyridinyl]-5,6,7,8-tetrahydropyrido[2,3-b]indole
CID 58663487
3-[3-(2,6-Diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole
CID 58663531
9-[3-(2,6-Diphenylpyrimidin-4-yl)phenyl]-5,6,7,8-tetrahydropyrido[2,3-b]indole
CID 58663577
9-[4-(2,6-Diphenylpyrimidin-4-yl)phenyl]-5,6,7,8-tetrahydropyrido[2,3-b]indole
CID 58663618
9-[3-(3-Carbazol-9-yl-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl)-5-pyrrolo[1,2-a]pyrimidin-7-ylphenyl]carbazole
CID 58827947
9-[4-Carbazol-9-yl-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]carbazole
CID 59194538

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine (CID 139190156) is 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine is CC1(C)OB(c2cc3c(-c4ccccc4)ncnc3n2Cc2ccccc2)OC1(C)C.CC1(C)OB(c2cc3c(-c4ccccc4)ncnc3n2Cc2ccccc2)OC1(C)C.
What is the InChIKey of 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is RURFEYJBZAFBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H26BN3O2/c2*1-24(2)25(3,4)31-26(30-24)21-15-20-22(19-13-9-6-10-14-19)27-17-28-23(20)29(21)16-18-11-7-5-8-12-18/h2*5-15,17H,16H2,1-4H3.
What are the key properties of 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine?
7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 822.63 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 139190156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).