4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene

C36H26 — CID 123727351

IUPAC4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene
SMILESC1=CCCC(c2ccccccc(-c3cc4cccc5ccc6cccc3c6c54)c3ccccc23)=C1
InChIInChI=1S/C36H26/c1-2-7-18-32(31-20-9-8-19-30(31)29(17-6-1)25-12-4-3-5-13-25)34-24-28-16-10-14-26-22-23-27-15-11-21-33(34)36(27)35(26)28/h1-4,6-12,14-24H,5,13H2/b2-1-,6-1-,7-2-,17-6+,18-7+,29-17+,30-29+,32-18-,32-31+
InChIKeyGQQFKDLPHKNABC-ZZOVPBICSA-N
MW458.60 g/mol
LogP10.26
Rot. Bonds2

About 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene

4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene (PubChem CID 123727351) has the molecular formula C36H26 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene.

Molecular Properties

Compound Name4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene
PubChem CID123727351
Molecular FormulaC36H26
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene
SMILESC1=CCCC(c2ccccccc(-c3cc4cccc5ccc6cccc3c6c54)c3ccccc23)=C1
InChIInChI=1S/C36H26/c1-2-7-18-32(31-20-9-8-19-30(31)29(17-6-1)25-12-4-3-5-13-25)34-24-28-16-10-14-26-22-23-27-15-11-21-33(34)36(27)35(26)28/h1-4,6-12,14-24H,5,13H2/b2-1-,6-1-,7-2-,17-6+,18-7+,29-17+,30-29+,32-18-,32-31+
InChIKeyGQQFKDLPHKNABC-ZZOVPBICSA-N
XLogP10.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-pyren-4-ylpyrene
CID 71343129
9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene
CID 140704038
(2-pyren-4-ylphenyl)methanamine
CID 150408947
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
1-cyclohexa-1,3-dien-1-yl-5H-benzo[b]phosphindole
CID 19043656
4-cyclohepta-1,3,6-trien-1-ylpyrene
CID 142416160
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene
CID 123459591
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
7,12-di(pyren-4-yl)benzo[k]fluoranthene
CID 123852618
4-[10-(2-phenylphenyl)anthracen-9-yl]pyrene
CID 140784013
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982

Frequently Asked Questions

What is the IUPAC name of 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene?
The IUPAC name of 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene (CID 123727351) is 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene.
What is the SMILES notation for 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene?
The canonical SMILES for 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene is C1=CCCC(c2ccccccc(-c3cc4cccc5ccc6cccc3c6c54)c3ccccc23)=C1.
What is the InChIKey of 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene?
The InChIKey is GQQFKDLPHKNABC-ZZOVPBICSA-N. The full InChI is InChI=1S/C36H26/c1-2-7-18-32(31-20-9-8-19-30(31)29(17-6-1)25-12-4-3-5-13-25)34-24-28-16-10-14-26-22-23-27-15-11-21-33(34)36(27)35(26)28/h1-4,6-12,14-24H,5,13H2/b2-1-,6-1-,7-2-,17-6+,18-7+,29-17+,30-29+,32-18-,32-31+.
What are the key properties of 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene?
4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene has a molecular weight of 458.60 g/mol, XLogP of 10.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene is sourced from PubChem (CID 123727351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).