9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene

C36H26 — CID 140704038

IUPAC9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene
SMILESC1=CCCC(c2c3ccccc3c(-c3cc4c5c(ccc6cccc3c65)=CCC4)c3ccccc23)=C1
InChIInChI=1S/C36H26/c1-2-10-23(11-3-1)34-27-15-4-6-17-29(27)36(30-18-7-5-16-28(30)34)32-22-26-14-8-12-24-20-21-25-13-9-19-31(32)35(25)33(24)26/h1-2,4-7,9-10,12-13,15-22H,3,8,11,14H2
InChIKeySDDKUTNJMYCFPT-UHFFFAOYSA-N
MW458.60 g/mol
LogP9.15
Rot. Bonds2

About 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene

9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene (PubChem CID 140704038) has the molecular formula C36H26 and a molecular weight of 458.60 g/mol. Its IUPAC name is 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene.

Molecular Properties

Compound Name9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene
PubChem CID140704038
Molecular FormulaC36H26
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene
SMILESC1=CCCC(c2c3ccccc3c(-c3cc4c5c(ccc6cccc3c65)=CCC4)c3ccccc23)=C1
InChIInChI=1S/C36H26/c1-2-10-23(11-3-1)34-27-15-4-6-17-29(27)36(30-18-7-5-16-28(30)34)32-22-26-14-8-12-24-20-21-25-13-9-19-31(32)35(25)33(24)26/h1-2,4-7,9-10,12-13,15-22H,3,8,11,14H2
InChIKeySDDKUTNJMYCFPT-UHFFFAOYSA-N
XLogP9.15
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 ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene
CID 123727351
9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-6-N-naphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89061041
6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene
CID 170089462
4-(10-naphthalen-1-ylanthracen-9-yl)pyrene
CID 123502506
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9,22-dioxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
CID 130225797
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 166690234
2-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-naphthalen-1-yldibenzofuran
CID 166737765
6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene
CID 88562000
1-[10-(3-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174290733
7,12-di(pyren-4-yl)benzo[k]fluoranthene
CID 123852618
11-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-1,12b-dihydrobenzo[a]anthracene
CID 123829528

Frequently Asked Questions

What is the IUPAC name of 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene?
The IUPAC name of 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene (CID 140704038) is 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene.
What is the SMILES notation for 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene?
The canonical SMILES for 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene is C1=CCCC(c2c3ccccc3c(-c3cc4c5c(ccc6cccc3c65)=CCC4)c3ccccc23)=C1.
What is the InChIKey of 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene?
The InChIKey is SDDKUTNJMYCFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26/c1-2-10-23(11-3-1)34-27-15-4-6-17-29(27)36(30-18-7-5-16-28(30)34)32-22-26-14-8-12-24-20-21-25-13-9-19-31(32)35(25)33(24)26/h1-2,4-7,9-10,12-13,15-22H,3,8,11,14H2.
What are the key properties of 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene?
9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene has a molecular weight of 458.60 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene is sourced from PubChem (CID 140704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).