4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine

C50H32N4 — CID 58322632

IUPAC4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1
InChIInChI=1S/C50H32N4/c1-2-12-38-31-39(28-19-33(38)11-1)48-40-13-3-5-15-42(40)49(43-16-6-4-14-41(43)48)47-32-46(36-22-20-34(21-23-36)44-17-7-9-29-51-44)53-50(54-47)37-26-24-35(25-27-37)45-18-8-10-30-52-45/h1-32H
InChIKeyDFCGSPRKMSXUCC-UHFFFAOYSA-N
MW688.83 g/mol
LogP12.73
Rot. Bonds6

About 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine

4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 58322632) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID58322632
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1
InChIInChI=1S/C50H32N4/c1-2-12-38-31-39(28-19-33(38)11-1)48-40-13-3-5-15-42(40)49(43-16-6-4-14-41(43)48)47-32-46(36-22-20-34(21-23-36)44-17-7-9-29-51-44)53-50(54-47)37-26-24-35(25-27-37)45-18-8-10-30-52-45/h1-32H
InChIKeyDFCGSPRKMSXUCC-UHFFFAOYSA-N
XLogP12.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 512.73
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 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (CID 58322632) is 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1.
What is the InChIKey of 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is DFCGSPRKMSXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-2-12-38-31-39(28-19-33(38)11-1)48-40-13-3-5-15-42(40)49(43-16-6-4-14-41(43)48)47-32-46(36-22-20-34(21-23-36)44-17-7-9-29-51-44)53-50(54-47)37-26-24-35(25-27-37)45-18-8-10-30-52-45/h1-32H.
What are the key properties of 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 688.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-naphthalen-2-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 58322632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).