2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine

C83H52N4 — CID 126514191

IUPAC2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine
SMILESCc1cc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccc(-c5ncc(-c6ccccc6)cn5)cc4c(-c4ccc5ccccc5c4)c3c2)nc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)n1
InChIInChI=1S/C83H52N4/c1-51-41-77(87-83(86-51)67-37-40-72-75(48-67)80(64-33-29-55-19-7-11-23-59(55)44-64)70-26-14-13-25-69(70)78(72)62-31-27-53-17-5-9-21-57(53)42-62)61-35-38-71-74(46-61)81(65-34-30-56-20-8-12-24-60(56)45-65)76-47-66(82-84-49-68(50-85-82)52-15-3-2-4-16-52)36-39-73(76)79(71)63-32-28-54-18-6-10-22-58(54)43-63/h2-50H,1H3
InChIKeyNXFAGYXAUFAWQQ-UHFFFAOYSA-N
MW1105.36 g/mol
LogP22.14
Rot. Bonds8

About 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine

2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine (PubChem CID 126514191) has the molecular formula C83H52N4 and a molecular weight of 1105.36 g/mol. Its IUPAC name is 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine
PubChem CID126514191
Molecular FormulaC83H52N4
Molecular Weight1105.36 g/mol
Exact Mass1104.42
IUPAC Name2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine
SMILESCc1cc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccc(-c5ncc(-c6ccccc6)cn5)cc4c(-c4ccc5ccccc5c4)c3c2)nc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)n1
InChIInChI=1S/C83H52N4/c1-51-41-77(87-83(86-51)67-37-40-72-75(48-67)80(64-33-29-55-19-7-11-23-59(55)44-64)70-26-14-13-25-69(70)78(72)62-31-27-53-17-5-9-21-57(53)42-62)61-35-38-71-74(46-61)81(65-34-30-56-20-8-12-24-60(56)45-65)76-47-66(82-84-49-68(50-85-82)52-15-3-2-4-16-52)36-39-73(76)79(71)63-32-28-54-18-6-10-22-58(54)43-63/h2-50H,1H3
InChIKeyNXFAGYXAUFAWQQ-UHFFFAOYSA-N
XLogP22.14
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.36
LogP ≤ 522.14
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

2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-5-phenylpyridine
CID 90361384
2-[9,10-bis(4-phenylphenyl)anthracen-2-yl]-5-phenylpyrimidine
CID 90361810
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,10-dinaphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 58233244
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
2-methyl-5-[4-[10-[4-(6-methyl-3-pyridinyl)phenyl]-2-naphthalen-2-ylanthracen-9-yl]phenyl]pyridine
CID 122642449
4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2,6-diphenylpyridine
CID 90361557
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
5-phenyl-2-[10-(5-phenylpyrimidin-2-yl)-2-pyrimidin-2-ylanthracen-9-yl]pyrimidine
CID 90361753
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-phenylquinazoline
CID 152898383

Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine?
The IUPAC name of 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine (CID 126514191) is 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine.
What is the SMILES notation for 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine?
The canonical SMILES for 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine is Cc1cc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccc(-c5ncc(-c6ccccc6)cn5)cc4c(-c4ccc5ccccc5c4)c3c2)nc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)n1.
What is the InChIKey of 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine?
The InChIKey is NXFAGYXAUFAWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H52N4/c1-51-41-77(87-83(86-51)67-37-40-72-75(48-67)80(64-33-29-55-19-7-11-23-59(55)44-64)70-26-14-13-25-69(70)78(72)62-31-27-53-17-5-9-21-57(53)42-62)61-35-38-71-74(46-61)81(65-34-30-56-20-8-12-24-60(56)45-65)76-47-66(82-84-49-68(50-85-82)52-15-3-2-4-16-52)36-39-73(76)79(71)63-32-28-54-18-6-10-22-58(54)43-63/h2-50H,1H3.
What are the key properties of 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine?
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine has a molecular weight of 1105.36 g/mol, XLogP of 22.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-4-[9,10-dinaphthalen-2-yl-7-(5-phenylpyrimidin-2-yl)anthracen-2-yl]-6-methylpyrimidine is sourced from PubChem (CID 126514191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).