3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene

C50H30 — CID 58454007

IUPAC3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
SMILESc1ccc2c(-c3ccc(-c4ccc5ccc(-c6ccc7c8ccccc8c8cccc9ccc6c7c98)cc5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C50H30/c1-2-12-37-32(9-1)10-7-17-41(37)45-27-25-38(40-13-3-4-14-42(40)45)34-21-19-31-20-22-35(30-36(31)29-34)39-26-28-48-44-16-6-5-15-43(44)46-18-8-11-33-23-24-47(39)50(48)49(33)46/h1-30H
InChIKeyMNFYPKSOJYOFJU-UHFFFAOYSA-N
MW630.79 g/mol
LogP14.20
Rot. Bonds3

About 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene

3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene (PubChem CID 58454007) has the molecular formula C50H30 and a molecular weight of 630.79 g/mol. Its IUPAC name is 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene.

Molecular Properties

Compound Name3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
PubChem CID58454007
Molecular FormulaC50H30
Molecular Weight630.79 g/mol
Exact Mass630.23
IUPAC Name3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
SMILESc1ccc2c(-c3ccc(-c4ccc5ccc(-c6ccc7c8ccccc8c8cccc9ccc6c7c98)cc5c4)c4ccccc34)cccc2c1
InChIInChI=1S/C50H30/c1-2-12-37-32(9-1)10-7-17-41(37)45-27-25-38(40-13-3-4-14-42(40)45)34-21-19-31-20-22-35(30-36(31)29-34)39-26-28-48-44-16-6-5-15-43(44)46-18-8-11-33-23-24-47(39)50(48)49(33)46/h1-30H
InChIKeyMNFYPKSOJYOFJU-UHFFFAOYSA-N
XLogP14.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
1,6-dinaphthalen-2-yl-3,8-diphenylpyrene;1-naphthalen-1-yl-6-naphthalen-2-yl-8-phenyl-3-(2-phenylphenyl)pyrene;1-naphthalen-1-yl-8-(4-naphthalen-1-ylphenyl)pyrene
CID 158032644
4,5-dinaphthalen-1-yl-1-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalene
CID 159717839
4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
2-(5,8-dinaphthalen-1-ylnaphthalen-2-yl)triphenylene;2-(5,8-dinaphthalen-2-ylnaphthalen-2-yl)triphenylene;2-(5-naphthalen-1-yl-8-naphthalen-2-ylnaphthalen-2-yl)triphenylene
CID 161163611
1-naphthalen-1-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-naphthalen-2-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene;1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 160835629
4-naphthalen-1-yl-1-naphthalen-2-yl-6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalene
CID 161364100
16-anthracen-2-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 173099138
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
2-[4-(7-naphthalen-1-ylnaphthalen-2-yl)phenyl]triphenylene
CID 123541562
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
1,6-dinaphthalen-1-yl-3-naphthalen-2-ylpyrene;1,6-dinaphthalen-1-yl-3-phenanthren-9-ylpyrene;1,6-dinaphthalen-1-yl-3-(2-phenylphenyl)pyrene;1,6-dinaphthalen-1-yl-3-(3-phenylphenyl)pyrene;1,6-diphenyl-3-(4-phenylphenyl)pyrene
CID 159825914

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene?
The IUPAC name of 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene (CID 58454007) is 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene.
What is the SMILES notation for 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene?
The canonical SMILES for 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene is c1ccc2c(-c3ccc(-c4ccc5ccc(-c6ccc7c8ccccc8c8cccc9ccc6c7c98)cc5c4)c4ccccc34)cccc2c1.
What is the InChIKey of 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene?
The InChIKey is MNFYPKSOJYOFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30/c1-2-12-37-32(9-1)10-7-17-41(37)45-27-25-38(40-13-3-4-14-42(40)45)34-21-19-31-20-22-35(30-36(31)29-34)39-26-28-48-44-16-6-5-15-43(44)46-18-8-11-33-23-24-47(39)50(48)49(33)46/h1-30H.
What are the key properties of 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene?
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene has a molecular weight of 630.79 g/mol, XLogP of 14.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene is sourced from PubChem (CID 58454007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).