2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine

C92H58N4 — CID 126513994

IUPAC2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine
SMILESc1ccc(-c2ccc(-c3c4ccc(-c5ccnc(-c6ccc7c(-c8ccc(-c9cccc%10ccccc9%10)cc8)c8ccccc8c(-c8ccc(-c9cccc%10ccccc9%10)cc8)c7c6)n5)cc4c(-c4ccc(-c5ccccc5)cc4)c4cc(-c5ncccn5)ccc34)cc2)cc1
InChIInChI=1S/C92H58N4/c1-3-16-59(17-4-1)61-30-38-67(39-31-61)88-80-49-46-71(56-83(80)90(70-40-32-62(33-41-70)60-18-5-2-6-19-60)85-57-72(47-50-82(85)88)91-93-53-15-54-94-91)86-52-55-95-92(96-86)73-48-51-81-84(58-73)89(69-44-36-66(37-45-69)77-29-14-23-64-21-8-10-25-75(64)77)79-27-12-11-26-78(79)87(81)68-42-34-65(35-43-68)76-28-13-22-63-20-7-9-24-74(63)76/h1-58H
InChIKeyXDFAUAFFAGQRQS-UHFFFAOYSA-N
MW1219.50 g/mol
LogP24.52
Rot. Bonds11

About 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine

2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine (PubChem CID 126513994) has the molecular formula C92H58N4 and a molecular weight of 1219.50 g/mol. Its IUPAC name is 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine
PubChem CID126513994
Molecular FormulaC92H58N4
Molecular Weight1219.50 g/mol
Exact Mass1218.47
IUPAC Name2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine
SMILESc1ccc(-c2ccc(-c3c4ccc(-c5ccnc(-c6ccc7c(-c8ccc(-c9cccc%10ccccc9%10)cc8)c8ccccc8c(-c8ccc(-c9cccc%10ccccc9%10)cc8)c7c6)n5)cc4c(-c4ccc(-c5ccccc5)cc4)c4cc(-c5ncccn5)ccc34)cc2)cc1
InChIInChI=1S/C92H58N4/c1-3-16-59(17-4-1)61-30-38-67(39-31-61)88-80-49-46-71(56-83(80)90(70-40-32-62(33-41-70)60-18-5-2-6-19-60)85-57-72(47-50-82(85)88)91-93-53-15-54-94-91)86-52-55-95-92(96-86)73-48-51-81-84(58-73)89(69-44-36-66(37-45-69)77-29-14-23-64-21-8-10-25-75(64)77)79-27-12-11-26-78(79)87(81)68-42-34-65(35-43-68)76-28-13-22-63-20-7-9-24-74(63)76/h1-58H
InChIKeyXDFAUAFFAGQRQS-UHFFFAOYSA-N
XLogP24.52
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.50
LogP ≤ 524.52
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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Related Compounds

9-naphthalen-1-yl-2,6-diphenyl-10-(5-phenylnaphthalen-1-yl)anthracene;10-naphthalen-1-yl-2-phenyl-9-(5-phenylnaphthalen-1-yl)anthracene;2,7,10-triphenyl-9-(5-phenylnaphthalen-1-yl)anthracene
CID 163914119
10-naphthalen-1-yl-2-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)anthracene
CID 58323245
4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)-2,6-diphenylpyrimidine
CID 59722112
4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine
CID 137389682
2,9-dinaphthalen-1-yl-10-phenylanthracene;9-naphthalen-1-yl-10-phenyl-2-(5-phenylnaphthalen-1-yl)anthracene
CID 162243145
2-[4-(3,10-diphenylanthracen-9-yl)phenyl]pyrimidine
CID 90361660
9-(4-naphthalen-1-ylphenyl)-7,12-diphenylnaphtho[2,3-h]quinoline
CID 89342073
9-(4-naphthalen-1-ylphenyl)-10-[4-(3-phenylphenyl)phenyl]anthracene
CID 59398966
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460934
10-(4-naphthalen-1-ylphenyl)-9-phenyl-2-(8-phenylnaphthalen-1-yl)anthracene
CID 123378764
2-(9,10-diphenylanthracen-2-yl)-4-phenylpyridine
CID 59722107
2-(3-naphthalen-1-yl-10-phenylanthracen-9-yl)triphenylene
CID 58323119

Frequently Asked Questions

What is the IUPAC name of 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine?
The IUPAC name of 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine (CID 126513994) is 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine.
What is the SMILES notation for 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine?
The canonical SMILES for 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine is c1ccc(-c2ccc(-c3c4ccc(-c5ccnc(-c6ccc7c(-c8ccc(-c9cccc%10ccccc9%10)cc8)c8ccccc8c(-c8ccc(-c9cccc%10ccccc9%10)cc8)c7c6)n5)cc4c(-c4ccc(-c5ccccc5)cc4)c4cc(-c5ncccn5)ccc34)cc2)cc1.
What is the InChIKey of 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine?
The InChIKey is XDFAUAFFAGQRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H58N4/c1-3-16-59(17-4-1)61-30-38-67(39-31-61)88-80-49-46-71(56-83(80)90(70-40-32-62(33-41-70)60-18-5-2-6-19-60)85-57-72(47-50-82(85)88)91-93-53-15-54-94-91)86-52-55-95-92(96-86)73-48-51-81-84(58-73)89(69-44-36-66(37-45-69)77-29-14-23-64-21-8-10-25-75(64)77)79-27-12-11-26-78(79)87(81)68-42-34-65(35-43-68)76-28-13-22-63-20-7-9-24-74(63)76/h1-58H.
What are the key properties of 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine?
2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine has a molecular weight of 1219.50 g/mol, XLogP of 24.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-bis(4-naphthalen-1-ylphenyl)anthracen-2-yl]-4-[9,10-bis(4-phenylphenyl)-7-pyrimidin-2-ylanthracen-2-yl]pyrimidine is sourced from PubChem (CID 126513994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).