4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene

C36H28 — CID 123399272

IUPAC4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene
SMILESCC=CC=C(C)c1ccccccc(-c2cc3cccc4ccc5cccc2c5c43)c2ccccc12
InChIInChI=1S/C36H28/c1-3-4-13-25(2)29-17-7-5-6-8-18-32(31-20-10-9-19-30(29)31)34-24-28-16-11-14-26-22-23-27-15-12-21-33(34)36(27)35(26)28/h3-24H,1-2H3/b4-3?,6-5-,7-5-,8-6-,17-7+,18-8+,25-13?,29-17+,30-29+,32-18-,32-31+
InChIKeyBMFWGTYSLSCHJF-XYQGGMBZSA-N
MW460.62 g/mol
LogP10.51
Rot. Bonds3

About 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene

4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene (PubChem CID 123399272) has the molecular formula C36H28 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene.

Molecular Properties

Compound Name4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene
PubChem CID123399272
Molecular FormulaC36H28
Molecular Weight460.62 g/mol
Exact Mass460.22
IUPAC Name4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene
SMILESCC=CC=C(C)c1ccccccc(-c2cc3cccc4ccc5cccc2c5c43)c2ccccc12
InChIInChI=1S/C36H28/c1-3-4-13-25(2)29-17-7-5-6-8-18-32(31-20-10-9-19-30(29)31)34-24-28-16-11-14-26-22-23-27-15-12-21-33(34)36(27)35(26)28/h3-24H,1-2H3/b4-3?,6-5-,7-5-,8-6-,17-7+,18-8+,25-13?,29-17+,30-29+,32-18-,32-31+
InChIKeyBMFWGTYSLSCHJF-XYQGGMBZSA-N
XLogP10.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-hexa-2,4-dien-2-ylbenzo[10]annulene
CID 123186746
1-pyren-4-ylpyrene
CID 71343129
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole
CID 155333545
7,12-di(pyren-4-yl)benzo[k]fluoranthene
CID 123852618
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
(2-pyren-4-ylphenyl)methanamine
CID 150408947
4-[10-(2-phenylphenyl)anthracen-9-yl]pyrene
CID 140784013
1-[(2E,4Z)-hexa-2,4-dien-2-yl]-3,6-dimethyl-8-phenylnaphthalene
CID 59878731
4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene
CID 123727351
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
(Z)-3-naphthalen-1-ylbut-2-enal
CID 138583647

Frequently Asked Questions

What is the IUPAC name of 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene?
The IUPAC name of 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene (CID 123399272) is 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene.
What is the SMILES notation for 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene?
The canonical SMILES for 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene is CC=CC=C(C)c1ccccccc(-c2cc3cccc4ccc5cccc2c5c43)c2ccccc12.
What is the InChIKey of 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene?
The InChIKey is BMFWGTYSLSCHJF-XYQGGMBZSA-N. The full InChI is InChI=1S/C36H28/c1-3-4-13-25(2)29-17-7-5-6-8-18-32(31-20-10-9-19-30(29)31)34-24-28-16-11-14-26-22-23-27-15-12-21-33(34)36(27)35(26)28/h3-24H,1-2H3/b4-3?,6-5-,7-5-,8-6-,17-7+,18-8+,25-13?,29-17+,30-29+,32-18-,32-31+.
What are the key properties of 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene?
4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene has a molecular weight of 460.62 g/mol, XLogP of 10.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene is sourced from PubChem (CID 123399272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).