5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene

C44H36 — CID 144761623

IUPAC5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene
SMILESC=C/C(=C\C=C/C)c1c2ccccc2c(/C(C=C)=C/C=C\C)c2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12
InChIInChI=1S/C44H36/c1-5-9-21-31(7-3)39-35-27-17-18-28-36(35)40(32(8-4)22-10-6-2)44-42(34-25-15-12-16-26-34)38-30-20-19-29-37(38)41(43(39)44)33-23-13-11-14-24-33/h5-30H,3-4H2,1-2H3/b9-5-,10-6-,31-21+,32-22+
InChIKeyWWROXQDKTPTHKU-YODVZDDTSA-N
MW564.77 g/mol
LogP12.77
Rot. Bonds8

About 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene

5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene (PubChem CID 144761623) has the molecular formula C44H36 and a molecular weight of 564.77 g/mol. Its IUPAC name is 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene.

Molecular Properties

Compound Name5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene
PubChem CID144761623
Molecular FormulaC44H36
Molecular Weight564.77 g/mol
Exact Mass564.28
IUPAC Name5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene
SMILESC=C/C(=C\C=C/C)c1c2ccccc2c(/C(C=C)=C/C=C\C)c2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12
InChIInChI=1S/C44H36/c1-5-9-21-31(7-3)39-35-27-17-18-28-36(35)40(32(8-4)22-10-6-2)44-42(34-25-15-12-16-26-34)38-30-20-19-29-37(38)41(43(39)44)33-23-13-11-14-24-33/h5-30H,3-4H2,1-2H3/b9-5-,10-6-,31-21+,32-22+
InChIKeyWWROXQDKTPTHKU-YODVZDDTSA-N
XLogP12.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,11,12-triphenyltetracene
CID 143060546
ethane;9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-10-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anthracene
CID 143808734
9,10-diphenylanthracene;ethane;prop-1-ene
CID 90840257
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-[4-(2-phenylnaphthalen-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167266008
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
ethane;5,6,11,12-tetraphenyltetracene
CID 91142519
9-[(3E,5E)-6-(2,3,4,5,6-pentafluorophenyl)hepta-1,3,5-trien-3-yl]-10-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]anthracene
CID 143619815
[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzene;2-methyl-4-phenyl-1H-diazete
CID 143422524
2-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145217979
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
5-[(2Z,4Z)-hexa-2,4-dienyl]-6,11,12-triphenyltetracene
CID 144685078
N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
CID 143743724

Frequently Asked Questions

What is the IUPAC name of 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene?
The IUPAC name of 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene (CID 144761623) is 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene.
What is the SMILES notation for 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene?
The canonical SMILES for 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene is C=C/C(=C\C=C/C)c1c2ccccc2c(/C(C=C)=C/C=C\C)c2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c12.
What is the InChIKey of 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene?
The InChIKey is WWROXQDKTPTHKU-YODVZDDTSA-N. The full InChI is InChI=1S/C44H36/c1-5-9-21-31(7-3)39-35-27-17-18-28-36(35)40(32(8-4)22-10-6-2)44-42(34-25-15-12-16-26-34)38-30-20-19-29-37(38)41(43(39)44)33-23-13-11-14-24-33/h5-30H,3-4H2,1-2H3/b9-5-,10-6-,31-21+,32-22+.
What are the key properties of 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene?
5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene has a molecular weight of 564.77 g/mol, XLogP of 12.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6,11-diphenyltetracene is sourced from PubChem (CID 144761623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).