2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine

C90H56N6 — CID 130271306

IUPAC2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccnc(-c5cccc(-c6cc(-c7cccc(-c8cccnc8)c7)nc(-c7ccc(-c8c9ccccc9cc9c8ccc8ccccc89)cc7)n6)c5)c4)c3)nc(-c3ccc(-c4c5ccccc5cc5c4ccc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C90H56N6/c1-2-18-59(19-3-1)83-54-84(94-89(93-83)62-37-33-60(34-38-62)87-76-31-10-6-20-67(76)51-80-74-29-8-4-16-57(74)41-43-78(80)87)70-25-12-22-64(48-70)66-45-47-92-82(53-66)69-24-14-27-72(50-69)86-55-85(71-26-13-23-65(49-71)73-28-15-46-91-56-73)95-90(96-86)63-39-35-61(36-40-63)88-77-32-11-7-21-68(77)52-81-75-30-9-5-17-58(75)42-44-79(81)88/h1-56H
InChIKeyKMYSMXFUEQYFJF-UHFFFAOYSA-N
MW1221.48 g/mol
LogP23.31
Rot. Bonds11

About 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine

2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130271306) has the molecular formula C90H56N6 and a molecular weight of 1221.48 g/mol. Its IUPAC name is 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130271306
Molecular FormulaC90H56N6
Molecular Weight1221.48 g/mol
Exact Mass1220.46
IUPAC Name2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4ccnc(-c5cccc(-c6cc(-c7cccc(-c8cccnc8)c7)nc(-c7ccc(-c8c9ccccc9cc9c8ccc8ccccc89)cc7)n6)c5)c4)c3)nc(-c3ccc(-c4c5ccccc5cc5c4ccc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C90H56N6/c1-2-18-59(19-3-1)83-54-84(94-89(93-83)62-37-33-60(34-38-62)87-76-31-10-6-20-67(76)51-80-74-29-8-4-16-57(74)41-43-78(80)87)70-25-12-22-64(48-70)66-45-47-92-82(53-66)69-24-14-27-72(50-69)86-55-85(71-26-13-23-65(49-71)73-28-15-46-91-56-73)95-90(96-86)63-39-35-61(36-40-63)88-77-32-11-7-21-68(77)52-81-75-30-9-5-17-58(75)42-44-79(81)88/h1-56H
InChIKeyKMYSMXFUEQYFJF-UHFFFAOYSA-N
XLogP23.31
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.48
LogP ≤ 523.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine with MolForge

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Related Compounds

2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130265067
2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 135189619
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130265141
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 121477553
4-(3-naphthalen-1-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 121477404
4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 159291007
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394
4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 118314136
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209
4-(4-phenylphenyl)-2-pyridin-4-yl-6-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 130465703

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 130271306) is 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4ccnc(-c5cccc(-c6cc(-c7cccc(-c8cccnc8)c7)nc(-c7ccc(-c8c9ccccc9cc9c8ccc8ccccc89)cc7)n6)c5)c4)c3)nc(-c3ccc(-c4c5ccccc5cc5c4ccc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is KMYSMXFUEQYFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H56N6/c1-2-18-59(19-3-1)83-54-84(94-89(93-83)62-37-33-60(34-38-62)87-76-31-10-6-20-67(76)51-80-74-29-8-4-16-57(74)41-43-78(80)87)70-25-12-22-64(48-70)66-45-47-92-82(53-66)69-24-14-27-72(50-69)86-55-85(71-26-13-23-65(49-71)73-28-15-46-91-56-73)95-90(96-86)63-39-35-61(36-40-63)88-77-32-11-7-21-68(77)52-81-75-30-9-5-17-58(75)42-44-79(81)88/h1-56H.
What are the key properties of 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine?
2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 1221.48 g/mol, XLogP of 23.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130271306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).