4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene

C50H28 — CID 59805106

IUPAC4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
SMILESc1ccc2c(c1)c1cccc3cc(-c4ccc5ccc(-c6cc7cccc8c9ccccc9c9cccc6c9c78)cc5c4)c4cccc2c4c31
InChIInChI=1S/C50H28/c1-3-13-37-35(11-1)39-15-5-9-32-27-45(43-19-7-17-41(37)49(43)47(32)39)30-23-21-29-22-24-31(26-34(29)25-30)46-28-33-10-6-16-40-36-12-2-4-14-38(36)42-18-8-20-44(46)50(42)48(33)40/h1-28H
InChIKeyOOSBEVXKMHJFCT-UHFFFAOYSA-N
MW628.77 g/mol
LogP14.27
Rot. Bonds2

About 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene

4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene (PubChem CID 59805106) has the molecular formula C50H28 and a molecular weight of 628.77 g/mol. Its IUPAC name is 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene.

Molecular Properties

Compound Name4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
PubChem CID59805106
Molecular FormulaC50H28
Molecular Weight628.77 g/mol
Exact Mass628.22
IUPAC Name4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
SMILESc1ccc2c(c1)c1cccc3cc(-c4ccc5ccc(-c6cc7cccc8c9ccccc9c9cccc6c9c78)cc5c4)c4cccc2c4c31
InChIInChI=1S/C50H28/c1-3-13-37-35(11-1)39-15-5-9-32-27-45(43-19-7-17-41(37)49(43)47(32)39)30-23-21-29-22-24-31(26-34(29)25-30)46-28-33-10-6-16-40-36-12-2-4-14-38(36)42-18-8-20-44(46)50(42)48(33)40/h1-28H
InChIKeyOOSBEVXKMHJFCT-UHFFFAOYSA-N
XLogP14.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 514.27
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

4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147
4-naphthalen-2-yl-9-(3-naphthalen-2-ylphenyl)phenanthrene
CID 59638749
4-phenanthren-9-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167410426
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
5-[7-(4-fluoranthen-3-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58544615
3-(7-benzo[k]fluoranthen-3-ylnaphthalen-2-yl)benzo[k]fluoranthene
CID 59805129
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
5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59622740
2-(3-pyren-4-ylphenyl)pyrene
CID 168812649

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene?
The IUPAC name of 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene (CID 59805106) is 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene.
What is the SMILES notation for 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene?
The canonical SMILES for 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene is c1ccc2c(c1)c1cccc3cc(-c4ccc5ccc(-c6cc7cccc8c9ccccc9c9cccc6c9c78)cc5c4)c4cccc2c4c31.
What is the InChIKey of 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene?
The InChIKey is OOSBEVXKMHJFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28/c1-3-13-37-35(11-1)39-15-5-9-32-27-45(43-19-7-17-41(37)49(43)47(32)39)30-23-21-29-22-24-31(26-34(29)25-30)46-28-33-10-6-16-40-36-12-2-4-14-38(36)42-18-8-20-44(46)50(42)48(33)40/h1-28H.
What are the key properties of 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene?
4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene has a molecular weight of 628.77 g/mol, XLogP of 14.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene is sourced from PubChem (CID 59805106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).