5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine

C82H54N4 — CID 59722233

IUPAC5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccc5c(-c6ccccc6)c6cc(-c7ccc(-c8c(-c9ccccc9)nc(-c9ccccc9)nc8-c8ccccc8)cc7)ccc6c(-c6ccccc6)c5c4)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C82H54N4/c1-9-25-57(26-10-1)73-69-51-49-68(56-43-47-60(48-44-56)76-79(63-33-17-5-18-34-63)85-82(66-39-23-8-24-40-66)86-80(76)64-35-19-6-20-36-64)54-72(69)74(58-27-11-2-12-28-58)70-52-50-67(53-71(70)73)55-41-45-59(46-42-55)75-77(61-29-13-3-14-30-61)83-81(65-37-21-7-22-38-65)84-78(75)62-31-15-4-16-32-62/h1-54H
InChIKeyWTRMDRWEVYLASE-UHFFFAOYSA-N
MW1095.36 g/mol
LogP21.58
Rot. Bonds12

About 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine

5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine (PubChem CID 59722233) has the molecular formula C82H54N4 and a molecular weight of 1095.36 g/mol. Its IUPAC name is 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine.

Molecular Properties

Compound Name5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine
PubChem CID59722233
Molecular FormulaC82H54N4
Molecular Weight1095.36 g/mol
Exact Mass1094.43
IUPAC Name5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccc5c(-c6ccccc6)c6cc(-c7ccc(-c8c(-c9ccccc9)nc(-c9ccccc9)nc8-c8ccccc8)cc7)ccc6c(-c6ccccc6)c5c4)cc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C82H54N4/c1-9-25-57(26-10-1)73-69-51-49-68(56-43-47-60(48-44-56)76-79(63-33-17-5-18-34-63)85-82(66-39-23-8-24-40-66)86-80(76)64-35-19-6-20-36-64)54-72(69)74(58-27-11-2-12-28-58)70-52-50-67(53-71(70)73)55-41-45-59(46-42-55)75-77(61-29-13-3-14-30-61)83-81(65-37-21-7-22-38-65)84-78(75)62-31-15-4-16-32-62/h1-54H
InChIKeyWTRMDRWEVYLASE-UHFFFAOYSA-N
XLogP21.58
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.36
LogP ≤ 521.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine?
The IUPAC name of 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine (CID 59722233) is 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine.
What is the SMILES notation for 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine?
The canonical SMILES for 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine is c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccc5c(-c6ccccc6)c6cc(-c7ccc(-c8c(-c9ccccc9)nc(-c9ccccc9)nc8-c8ccccc8)cc7)ccc6c(-c6ccccc6)c5c4)cc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine?
The InChIKey is WTRMDRWEVYLASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H54N4/c1-9-25-57(26-10-1)73-69-51-49-68(56-43-47-60(48-44-56)76-79(63-33-17-5-18-34-63)85-82(66-39-23-8-24-40-66)86-80(76)64-35-19-6-20-36-64)54-72(69)74(58-27-11-2-12-28-58)70-52-50-67(53-71(70)73)55-41-45-59(46-42-55)75-77(61-29-13-3-14-30-61)83-81(65-37-21-7-22-38-65)84-78(75)62-31-15-4-16-32-62/h1-54H.
What are the key properties of 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine?
5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine has a molecular weight of 1095.36 g/mol, XLogP of 21.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[9,10-diphenyl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]anthracen-2-yl]phenyl]-2,4,6-triphenylpyrimidine is sourced from PubChem (CID 59722233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).