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

C66H62 — CID 160843548

IUPAC12-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
SMILESC=C/C=C\C(=C)c1ccccccc(C2=CC=CCC2)c2ccc(-c3ccccc3)cc12.C=C/C=C\C(=C)c1cccccccc2ccc(-c3ccccc3)cc12.CCC1=CC=CCC1
InChIInChI=1S/C32H28.C26H22.C8H12/c1-3-4-15-25(2)29-20-13-5-6-14-21-30(27-18-11-8-12-19-27)31-23-22-28(24-32(29)31)26-16-9-7-10-17-26;1-3-4-13-21(2)25-17-12-7-5-6-9-16-23-18-19-24(20-26(23)25)22-14-10-8-11-15-22;1-2-8-6-4-3-5-7-8/h3-11,13-18,20-24H,1-2,12,19H2;3-20H,1-2H2;3-4,6H,2,5,7H2,1H3/b6-5-,13-5-,14-6-,15-4-,20-13+,21-14+,29-20+,30-21+,31-30+,32-29+;6-5-,7-5-,9-6+,12-7-,13-4-,16-9+,17-12+,23-16-,25-17+,26-25+;
InChIKeySIIOQKIKVFMQHY-FHWQZQFYSA-N
MW855.22 g/mol
LogP19.18
Rot. Bonds10

About 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

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 (PubChem CID 160843548) has the molecular formula C66H62 and a molecular weight of 855.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID160843548
Molecular FormulaC66H62
Molecular Weight855.22 g/mol
Exact Mass854.49
IUPAC Name12-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
SMILESC=C/C=C\C(=C)c1ccccccc(C2=CC=CCC2)c2ccc(-c3ccccc3)cc12.C=C/C=C\C(=C)c1cccccccc2ccc(-c3ccccc3)cc12.CCC1=CC=CCC1
InChIInChI=1S/C32H28.C26H22.C8H12/c1-3-4-15-25(2)29-20-13-5-6-14-21-30(27-18-11-8-12-19-27)31-23-22-28(24-32(29)31)26-16-9-7-10-17-26;1-3-4-13-21(2)25-17-12-7-5-6-9-16-23-18-19-24(20-26(23)25)22-14-10-8-11-15-22;1-2-8-6-4-3-5-7-8/h3-11,13-18,20-24H,1-2,12,19H2;3-20H,1-2H2;3-4,6H,2,5,7H2,1H3/b6-5-,13-5-,14-6-,15-4-,20-13+,21-14+,29-20+,30-21+,31-30+,32-29+;6-5-,7-5-,9-6+,12-7-,13-4-,16-9+,17-12+,23-16-,25-17+,26-25+;
InChIKeySIIOQKIKVFMQHY-FHWQZQFYSA-N
XLogP19.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.22
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
ethane;1-[(3Z)-2-methylidenehexa-3,5-dienyl]cyclohexa-1,3-diene
CID 144772189
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
N-(2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 167235034
4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene
CID 123727351
2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]
CID 91179453
1-cyclohexa-1,3-dien-1-yl-4-(3-ethylpenta-1,3-dienyl)naphthalene
CID 123183318
N-(2-cyclohexa-1,3-dien-1-ylphenyl)-7-phenyl-N-[4-(4-triphenylsilylphenyl)phenyl]dibenzofuran-3-amine
CID 162464906
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\C(=C)c1ccccccc(C2=CC=CCC2)c2ccc(-c3ccccc3)cc12.C=C/C=C\C(=C)c1cccccccc2ccc(-c3ccccc3)cc12.CCC1=CC=CCC1.
What is the InChIKey of 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?
The InChIKey is SIIOQKIKVFMQHY-FHWQZQFYSA-N. The full InChI is InChI=1S/C32H28.C26H22.C8H12/c1-3-4-15-25(2)29-20-13-5-6-14-21-30(27-18-11-8-12-19-27)31-23-22-28(24-32(29)31)26-16-9-7-10-17-26;1-3-4-13-21(2)25-17-12-7-5-6-9-16-23-18-19-24(20-26(23)25)22-14-10-8-11-15-22;1-2-8-6-4-3-5-7-8/h3-11,13-18,20-24H,1-2,12,19H2;3-20H,1-2H2;3-4,6H,2,5,7H2,1H3/b6-5-,13-5-,14-6-,15-4-,20-13+,21-14+,29-20+,30-21+,31-30+,32-29+;6-5-,7-5-,9-6+,12-7-,13-4-,16-9+,17-12+,23-16-,25-17+,26-25+;.
What are the key properties of 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?
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 has a molecular weight of 855.22 g/mol, XLogP of 19.18, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160843548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).