5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene

C50H40 — CID 72556045

IUPAC5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene
SMILESC=CC=CC(=C)c1cccc(-c2ccc(-c3ccccc3)cc2)ccc(C2=CC=CCC2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C50H40/c1-3-4-15-37(2)47-23-14-22-40(43-26-24-41(25-27-43)38-16-8-5-9-17-38)32-34-48(45-20-12-7-13-21-45)49-35-33-46(36-50(47)49)44-30-28-42(29-31-44)39-18-10-6-11-19-39/h3-12,14-20,22-36H,1-2,13,21H2/b15-4?,22-14-,23-14+,34-32+,40-22+,40-32+,47-23+,48-34+,49-48+,50-47+
InChIKeyNCXDWNWBULDFQU-OYUVXECMSA-N
MW640.87 g/mol
LogP14.12
Rot. Bonds8

About 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene

5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene (PubChem CID 72556045) has the molecular formula C50H40 and a molecular weight of 640.87 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene
PubChem CID72556045
Molecular FormulaC50H40
Molecular Weight640.87 g/mol
Exact Mass640.31
IUPAC Name5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene
SMILESC=CC=CC(=C)c1cccc(-c2ccc(-c3ccccc3)cc2)ccc(C2=CC=CCC2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C50H40/c1-3-4-15-37(2)47-23-14-22-40(43-26-24-41(25-27-43)38-16-8-5-9-17-38)32-34-48(45-20-12-7-13-21-45)49-35-33-46(36-50(47)49)44-30-28-42(29-31-44)39-18-10-6-11-19-39/h3-12,14-20,22-36H,1-2,13,21H2/b15-4?,22-14-,23-14+,34-32+,40-22+,40-32+,47-23+,48-34+,49-48+,50-47+
InChIKeyNCXDWNWBULDFQU-OYUVXECMSA-N
XLogP14.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

12-cyclohexa-1,3-dien-1-yl-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-phenylbenzo[10]annulene;1-ethylcyclohexa-1,3-diene;5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-phenylbenzo[10]annulene
CID 160843548
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
CID 175619689
2-[2-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170126361
3-(2-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-14,21,28-triphenylnonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaene
CID 91176682
2-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)-4-phenyl-6-(8-phenyl-3,4-dihydrodibenzofuran-1-yl)-1,3,5-triazine
CID 170228629
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166859893

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene (CID 72556045) is 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene is C=CC=CC(=C)c1cccc(-c2ccc(-c3ccccc3)cc2)ccc(C2=CC=CCC2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc12.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene?
The InChIKey is NCXDWNWBULDFQU-OYUVXECMSA-N. The full InChI is InChI=1S/C50H40/c1-3-4-15-37(2)47-23-14-22-40(43-26-24-41(25-27-43)38-16-8-5-9-17-38)32-34-48(45-20-12-7-13-21-45)49-35-33-46(36-50(47)49)44-30-28-42(29-31-44)39-18-10-6-11-19-39/h3-12,14-20,22-36H,1-2,13,21H2/b15-4?,22-14-,23-14+,34-32+,40-22+,40-32+,47-23+,48-34+,49-48+,50-47+.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene?
5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene has a molecular weight of 640.87 g/mol, XLogP of 14.12, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-12-hexa-1,3,5-trien-2-yl-2,8-bis(4-phenylphenyl)benzo[10]annulene is sourced from PubChem (CID 72556045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).