2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine

C50H30N2 — CID 88869011

IUPAC2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine
SMILESc1ccc(-c2ccc3c(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)c5ccccc45)c4ccccc4c(-c4ncccn4)c3c2)cc1
InChIInChI=1S/C50H30N2/c1-2-10-31(11-3-1)35-22-25-44-45(30-35)49(50-51-28-9-29-52-50)41-17-7-6-16-40(41)48(44)43-27-26-38(36-14-4-5-15-37(36)43)39-23-20-34-19-18-32-12-8-13-33-21-24-42(39)47(34)46(32)33/h1-30H
InChIKeyGMQBXIQFRVNHOC-UHFFFAOYSA-N
MW658.80 g/mol
LogP13.50
Rot. Bonds4

About 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine

2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine (PubChem CID 88869011) has the molecular formula C50H30N2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine.

Molecular Properties

Compound Name2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine
PubChem CID88869011
Molecular FormulaC50H30N2
Molecular Weight658.80 g/mol
Exact Mass658.24
IUPAC Name2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine
SMILESc1ccc(-c2ccc3c(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)c5ccccc45)c4ccccc4c(-c4ncccn4)c3c2)cc1
InChIInChI=1S/C50H30N2/c1-2-10-31(11-3-1)35-22-25-44-45(30-35)49(50-51-28-9-29-52-50)41-17-7-6-16-40(41)48(44)43-27-26-38(36-14-4-5-15-37(36)43)39-23-20-34-19-18-32-12-8-13-33-21-24-42(39)47(34)46(32)33/h1-30H
InChIKeyGMQBXIQFRVNHOC-UHFFFAOYSA-N
XLogP13.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 513.50
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

1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
10-phenyl-7-pyren-1-ylbenzo[a]anthracene
CID 177078596
1-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 164706329
2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine
CID 88868953
2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine
CID 88868937
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine
CID 88869032
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
9,10-dinaphthalen-1-yl-2-naphthalen-2-ylanthracene;2-naphthalen-2-yl-9,10-diphenylanthracene;2-(3-naphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)triphenylene;2,9,10-trinaphthalen-2-ylanthracene
CID 159027158
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
2-[4-(3,10-diphenylanthracen-9-yl)phenyl]pyrimidine
CID 90361660
3-(10-phenanthren-9-yl-2-phenylanthracen-9-yl)fluoranthene
CID 58323659

Frequently Asked Questions

What is the IUPAC name of 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine?
The IUPAC name of 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine (CID 88869011) is 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine.
What is the SMILES notation for 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine?
The canonical SMILES for 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine is c1ccc(-c2ccc3c(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)c5ccccc45)c4ccccc4c(-c4ncccn4)c3c2)cc1.
What is the InChIKey of 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine?
The InChIKey is GMQBXIQFRVNHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2/c1-2-10-31(11-3-1)35-22-25-44-45(30-35)49(50-51-28-9-29-52-50)41-17-7-6-16-40(41)48(44)43-27-26-38(36-14-4-5-15-37(36)43)39-23-20-34-19-18-32-12-8-13-33-21-24-42(39)47(34)46(32)33/h1-30H.
What are the key properties of 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine?
2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine has a molecular weight of 658.80 g/mol, XLogP of 13.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine is sourced from PubChem (CID 88869011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).