4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine

C48H54N4 — CID 90293300

IUPAC4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine
SMILESCCc1ccc(-c2cc3ccc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)c4ccc5c(-c6nc(C(C)(C)C)cc(C(C)(C)C)n6)ccc2c5c34)cc1
InChIInChI=1S/C48H54N4/c1-14-28-15-17-29(18-16-28)36-25-30-19-20-34(43-49-37(45(2,3)4)26-38(50-43)46(5,6)7)31-21-22-32-35(24-23-33(36)42(32)41(30)31)44-51-39(47(8,9)10)27-40(52-44)48(11,12)13/h15-27H,14H2,1-13H3
InChIKeyZGVOYQUXHYMFPZ-UHFFFAOYSA-N
MW686.99 g/mol
LogP12.92
Rot. Bonds4

About 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine

4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine (PubChem CID 90293300) has the molecular formula C48H54N4 and a molecular weight of 686.99 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine.

Molecular Properties

Compound Name4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine
PubChem CID90293300
Molecular FormulaC48H54N4
Molecular Weight686.99 g/mol
Exact Mass686.43
IUPAC Name4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine
SMILESCCc1ccc(-c2cc3ccc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)c4ccc5c(-c6nc(C(C)(C)C)cc(C(C)(C)C)n6)ccc2c5c34)cc1
InChIInChI=1S/C48H54N4/c1-14-28-15-17-29(18-16-28)36-25-30-19-20-34(43-49-37(45(2,3)4)26-38(50-43)46(5,6)7)31-21-22-32-35(24-23-33(36)42(32)41(30)31)44-51-39(47(8,9)10)27-40(52-44)48(11,12)13/h15-27H,14H2,1-13H3
InChIKeyZGVOYQUXHYMFPZ-UHFFFAOYSA-N
XLogP12.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine?
The IUPAC name of 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine (CID 90293300) is 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine.
What is the SMILES notation for 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine?
The canonical SMILES for 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine is CCc1ccc(-c2cc3ccc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)c4ccc5c(-c6nc(C(C)(C)C)cc(C(C)(C)C)n6)ccc2c5c34)cc1.
What is the InChIKey of 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine?
The InChIKey is ZGVOYQUXHYMFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4/c1-14-28-15-17-29(18-16-28)36-25-30-19-20-34(43-49-37(45(2,3)4)26-38(50-43)46(5,6)7)31-21-22-32-35(24-23-33(36)42(32)41(30)31)44-51-39(47(8,9)10)27-40(52-44)48(11,12)13/h15-27H,14H2,1-13H3.
What are the key properties of 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine?
4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine has a molecular weight of 686.99 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-[8-(4,6-ditert-butylpyrimidin-2-yl)-4-(4-ethylphenyl)pyren-1-yl]pyrimidine is sourced from PubChem (CID 90293300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).