4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline

C57H87BN2O2 — CID 67079035

IUPAC4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline
SMILESCc1nc(-c2ccccc2)nc2cc(B3OC(C4CC(C)CCC4C(C)C)(C4CC(C)CCC4C(C)C)C(C4CC(C)CCC4C(C)C)(C4CC(C)CCC4C(C)C)O3)ccc12
InChIInChI=1S/C57H87BN2O2/c1-34(2)45-24-19-38(9)29-50(45)56(51-30-39(10)20-25-46(51)35(3)4)57(52-31-40(11)21-26-47(52)36(5)6,53-32-41(12)22-27-48(53)37(7)8)62-58(61-56)44-23-28-49-42(13)59-55(60-54(49)33-44)43-17-15-14-16-18-43/h14-18,23,28,33-41,45-48,50-53H,19-22,24-27,29-32H2,1-13H3
InChIKeyOZUDWUYGWUBLHZ-UHFFFAOYSA-N
MW843.15 g/mol
LogP14.66
Rot. Bonds10

About 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline

4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline (PubChem CID 67079035) has the molecular formula C57H87BN2O2 and a molecular weight of 843.15 g/mol. Its IUPAC name is 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline.

Molecular Properties

Compound Name4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline
PubChem CID67079035
Molecular FormulaC57H87BN2O2
Molecular Weight843.15 g/mol
Exact Mass842.69
IUPAC Name4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline
SMILESCc1nc(-c2ccccc2)nc2cc(B3OC(C4CC(C)CCC4C(C)C)(C4CC(C)CCC4C(C)C)C(C4CC(C)CCC4C(C)C)(C4CC(C)CCC4C(C)C)O3)ccc12
InChIInChI=1S/C57H87BN2O2/c1-34(2)45-24-19-38(9)29-50(45)56(51-30-39(10)20-25-46(51)35(3)4)57(52-31-40(11)21-26-47(52)36(5)6,53-32-41(12)22-27-48(53)37(7)8)62-58(61-56)44-23-28-49-42(13)59-55(60-54(49)33-44)43-17-15-14-16-18-43/h14-18,23,28,33-41,45-48,50-53H,19-22,24-27,29-32H2,1-13H3
InChIKeyOZUDWUYGWUBLHZ-UHFFFAOYSA-N
XLogP14.66
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.15
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline?
The IUPAC name of 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline (CID 67079035) is 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline.
What is the SMILES notation for 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline?
The canonical SMILES for 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline is Cc1nc(-c2ccccc2)nc2cc(B3OC(C4CC(C)CCC4C(C)C)(C4CC(C)CCC4C(C)C)C(C4CC(C)CCC4C(C)C)(C4CC(C)CCC4C(C)C)O3)ccc12.
What is the InChIKey of 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline?
The InChIKey is OZUDWUYGWUBLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H87BN2O2/c1-34(2)45-24-19-38(9)29-50(45)56(51-30-39(10)20-25-46(51)35(3)4)57(52-31-40(11)21-26-47(52)36(5)6,53-32-41(12)22-27-48(53)37(7)8)62-58(61-56)44-23-28-49-42(13)59-55(60-54(49)33-44)43-17-15-14-16-18-43/h14-18,23,28,33-41,45-48,50-53H,19-22,24-27,29-32H2,1-13H3.
What are the key properties of 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline?
4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline has a molecular weight of 843.15 g/mol, XLogP of 14.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline is sourced from PubChem (CID 67079035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).