5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine

C40H24N2 — CID 88869052

IUPAC5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3cnc(-c4ccc5ccc6cccc7ccc4c5c67)nc3)c3ccccc23)cc1
InChIInChI=1S/C40H24N2/c1-2-9-25(10-3-1)37-30-13-4-6-15-32(30)38(33-16-7-5-14-31(33)37)29-23-41-40(42-24-29)35-22-20-28-18-17-26-11-8-12-27-19-21-34(35)39(28)36(26)27/h1-24H
InChIKeyWRXXTSMBTRSIKA-UHFFFAOYSA-N
MW532.65 g/mol
LogP10.68
Rot. Bonds3

About 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine

5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine (PubChem CID 88869052) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine.

Molecular Properties

Compound Name5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
PubChem CID88869052
Molecular FormulaC40H24N2
Molecular Weight532.65 g/mol
Exact Mass532.19
IUPAC Name5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3cnc(-c4ccc5ccc6cccc7ccc4c5c67)nc3)c3ccccc23)cc1
InChIInChI=1S/C40H24N2/c1-2-9-25(10-3-1)37-30-13-4-6-15-32(30)38(33-16-7-5-14-31(33)37)29-23-41-40(42-24-29)35-22-20-28-18-17-26-11-8-12-27-19-21-34(35)39(28)36(26)27/h1-24H
InChIKeyWRXXTSMBTRSIKA-UHFFFAOYSA-N
XLogP10.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine
CID 88868937
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
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
2-(4-phenylnaphthalen-1-yl)-4-(2-phenylphenyl)-6-(4-pyren-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 176632742
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine
CID 88869011
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
3-[10-[6-(10-quinolin-3-ylanthracen-9-yl)pyren-1-yl]anthracen-9-yl]quinoline
CID 59861508
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475

Frequently Asked Questions

What is the IUPAC name of 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine?
The IUPAC name of 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine (CID 88869052) is 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine.
What is the SMILES notation for 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine?
The canonical SMILES for 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine is c1ccc(-c2c3ccccc3c(-c3cnc(-c4ccc5ccc6cccc7ccc4c5c67)nc3)c3ccccc23)cc1.
What is the InChIKey of 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine?
The InChIKey is WRXXTSMBTRSIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2/c1-2-9-25(10-3-1)37-30-13-4-6-15-32(30)38(33-16-7-5-14-31(33)37)29-23-41-40(42-24-29)35-22-20-28-18-17-26-11-8-12-27-19-21-34(35)39(28)36(26)27/h1-24H.
What are the key properties of 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine?
5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine has a molecular weight of 532.65 g/mol, XLogP of 10.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine is sourced from PubChem (CID 88869052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).