4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine

C50H32N4 — CID 58322647

IUPAC4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1
InChIInChI=1S/C50H32N4/c1-2-14-38-33(12-1)13-11-19-39(38)48-40-15-3-5-17-42(40)49(43-18-6-4-16-41(43)48)47-32-46(36-24-22-34(23-25-36)44-20-7-9-30-51-44)53-50(54-47)37-28-26-35(27-29-37)45-21-8-10-31-52-45/h1-32H
InChIKeyFVVNGHIYFRTDDD-UHFFFAOYSA-N
MW688.83 g/mol
LogP12.73
Rot. Bonds6

About 4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine

4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 58322647) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID58322647
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1
InChIInChI=1S/C50H32N4/c1-2-14-38-33(12-1)13-11-19-39(38)48-40-15-3-5-17-42(40)49(43-18-6-4-16-41(43)48)47-32-46(36-24-22-34(23-25-36)44-20-7-9-30-51-44)53-50(54-47)37-28-26-35(27-29-37)45-21-8-10-31-52-45/h1-32H
InChIKeyFVVNGHIYFRTDDD-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-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (CID 58322647) is 4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1.
What is the InChIKey of 4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is FVVNGHIYFRTDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-2-14-38-33(12-1)13-11-19-39(38)48-40-15-3-5-17-42(40)49(43-18-6-4-16-41(43)48)47-32-46(36-24-22-34(23-25-36)44-20-7-9-30-51-44)53-50(54-47)37-28-26-35(27-29-37)45-21-8-10-31-52-45/h1-32H.
What are the key properties of 4-(10-naphthalen-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
4-(10-naphthalen-1-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-1-ylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 58322647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).