2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine

C38H22N4 — CID 88868937

IUPAC2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine
SMILESc1cnc(-c2c3ccccc3c(-c3cnc(-c4ccc5ccc6cccc7ccc4c5c67)nc3)c3ccccc23)nc1
InChIInChI=1S/C38H22N4/c1-3-11-29-27(9-1)34(28-10-2-4-12-30(28)36(29)38-39-19-6-20-40-38)26-21-41-37(42-22-26)32-18-16-25-14-13-23-7-5-8-24-15-17-31(32)35(25)33(23)24/h1-22H
InChIKeyNBQBRXTYRLKBSN-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.47
Rot. Bonds3

About 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine

2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine (PubChem CID 88868937) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine.

Molecular Properties

Compound Name2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine
PubChem CID88868937
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine
SMILESc1cnc(-c2c3ccccc3c(-c3cnc(-c4ccc5ccc6cccc7ccc4c5c67)nc3)c3ccccc23)nc1
InChIInChI=1S/C38H22N4/c1-3-11-29-27(9-1)34(28-10-2-4-12-30(28)36(29)38-39-19-6-20-40-38)26-21-41-37(42-22-26)32-18-16-25-14-13-23-7-5-8-24-15-17-31(32)35(25)33(23)24/h1-22H
InChIKeyNBQBRXTYRLKBSN-UHFFFAOYSA-N
XLogP9.47
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
CID 88869052
2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine
CID 88869011
3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
CID 59861508
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-pyren-1-ylpyridine
CID 88868980
2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
CID 88869029
3-pyren-1-ylpyridine
CID 58924967
5-pyren-1-yl-2-(5-pyren-1-yl-2-pyridinyl)pyridine
CID 102448459
6-[10-[4-(2,3,4,5,6-pentahydroxyphenyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]-9-pyridin-4-ylanthracen-2-yl]benzene-1,2,3,4,5-pentol
CID 137047637
1,8-di(pyren-1-yl)pyrene
CID 58915622
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
1-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 164706329

Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine?
The IUPAC name of 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine (CID 88868937) is 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine.
What is the SMILES notation for 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine?
The canonical SMILES for 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine is c1cnc(-c2c3ccccc3c(-c3cnc(-c4ccc5ccc6cccc7ccc4c5c67)nc3)c3ccccc23)nc1.
What is the InChIKey of 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine?
The InChIKey is NBQBRXTYRLKBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-3-11-29-27(9-1)34(28-10-2-4-12-30(28)36(29)38-39-19-6-20-40-38)26-21-41-37(42-22-26)32-18-16-25-14-13-23-7-5-8-24-15-17-31(32)35(25)33(23)24/h1-22H.
What are the key properties of 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine?
2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine has a molecular weight of 534.62 g/mol, XLogP of 9.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine is sourced from PubChem (CID 88868937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).