6-[(E)-2-phenylethenyl]benzo[a]pyrene

C28H18 — CID 6434715

IUPAC6-[(E)-2-phenylethenyl]benzo[a]pyrene
SMILESC(=C/c1c2ccccc2c2ccc3cccc4ccc1c2c43)\c1ccccc1
InChIInChI=1S/C28H18/c1-2-7-19(8-3-1)13-16-24-22-11-4-5-12-23(22)25-17-14-20-9-6-10-21-15-18-26(24)28(25)27(20)21/h1-18H/b16-13+
InChIKeyFUSTYROFQLNAPQ-DTQAZKPQSA-N
MW354.45 g/mol
LogP7.91
Rot. Bonds2

About 6-[(E)-2-phenylethenyl]benzo[a]pyrene

6-[(E)-2-phenylethenyl]benzo[a]pyrene (PubChem CID 6434715) has the molecular formula C28H18 and a molecular weight of 354.45 g/mol. Its IUPAC name is 6-[(E)-2-phenylethenyl]benzo[a]pyrene.

Molecular Properties

Compound Name6-[(E)-2-phenylethenyl]benzo[a]pyrene
PubChem CID6434715
Molecular FormulaC28H18
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name6-[(E)-2-phenylethenyl]benzo[a]pyrene
SMILESC(=C/c1c2ccccc2c2ccc3cccc4ccc1c2c43)\c1ccccc1
InChIInChI=1S/C28H18/c1-2-7-19(8-3-1)13-16-24-22-11-4-5-12-23(22)25-17-14-20-9-6-10-21-15-18-26(24)28(25)27(20)21/h1-18H/b16-13+
InChIKeyFUSTYROFQLNAPQ-DTQAZKPQSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 57.91
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4,11-bis(2-phenylethenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 76653841
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
9-bromo-10-[(E)-2-phenylethenyl]anthracene
CID 102276385
benzo[e]pyrene
CID 9128
3-[(Z)-2-phenylethenyl]chrysene
CID 14241298
CID 67900431
CID 67900431
1-(2-phenylethenyl)naphthalen-2-amine
CID 68840486
N-[4-[(E)-2-[10-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 143438529
1-[(E)-2-anthracen-9-ylethenyl]pyrene
CID 102439773
phenanthrene;pyrene;triphenylene
CID 162115949
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
pyrene-1,2,3-tricarbaldehyde
CID 87124347

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-phenylethenyl]benzo[a]pyrene?
The IUPAC name of 6-[(E)-2-phenylethenyl]benzo[a]pyrene (CID 6434715) is 6-[(E)-2-phenylethenyl]benzo[a]pyrene.
What is the SMILES notation for 6-[(E)-2-phenylethenyl]benzo[a]pyrene?
The canonical SMILES for 6-[(E)-2-phenylethenyl]benzo[a]pyrene is C(=C/c1c2ccccc2c2ccc3cccc4ccc1c2c43)\c1ccccc1.
What is the InChIKey of 6-[(E)-2-phenylethenyl]benzo[a]pyrene?
The InChIKey is FUSTYROFQLNAPQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H18/c1-2-7-19(8-3-1)13-16-24-22-11-4-5-12-23(22)25-17-14-20-9-6-10-21-15-18-26(24)28(25)27(20)21/h1-18H/b16-13+.
What are the key properties of 6-[(E)-2-phenylethenyl]benzo[a]pyrene?
6-[(E)-2-phenylethenyl]benzo[a]pyrene has a molecular weight of 354.45 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-phenylethenyl]benzo[a]pyrene is sourced from PubChem (CID 6434715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).