(Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran

C60H54O — CID 143920680

IUPAC(Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
SMILESC/C=C\C(=C\C)CCC.CC=C(C)C.c1ccc(-c2ccccc2-c2ccc3ccc4c(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C46H28O.C9H16.C5H10/c1-2-9-29(10-3-1)34-11-4-5-12-37(34)38-26-22-33-23-27-40-35(25-21-32-24-28-41(38)45(33)44(32)40)30-17-19-31(20-18-30)36-14-8-15-42-39-13-6-7-16-43(39)47-46(36)42;1-4-7-9(6-3)8-5-2;1-4-5(2)3/h1-28H;4,6-7H,5,8H2,1-3H3;4H,1-3H3/b;7-4-,9-6-;
InChIKeyZOSJVURGWXBTKR-LDKZNJQBSA-N
MW791.09 g/mol
LogP18.43
Rot. Bonds7

About (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran

(Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran (PubChem CID 143920680) has the molecular formula C60H54O and a molecular weight of 791.09 g/mol. Its IUPAC name is (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name(Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
PubChem CID143920680
Molecular FormulaC60H54O
Molecular Weight791.09 g/mol
Exact Mass790.42
IUPAC Name(Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
SMILESC/C=C\C(=C\C)CCC.CC=C(C)C.c1ccc(-c2ccccc2-c2ccc3ccc4c(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C46H28O.C9H16.C5H10/c1-2-9-29(10-3-1)34-11-4-5-12-37(34)38-26-22-33-23-27-40-35(25-21-32-24-28-41(38)45(33)44(32)40)30-17-19-31(20-18-30)36-14-8-15-42-39-13-6-7-16-43(39)47-46(36)42;1-4-7-9(6-3)8-5-2;1-4-5(2)3/h1-28H;4,6-7H,5,8H2,1-3H3;4H,1-3H3/b;7-4-,9-6-;
InChIKeyZOSJVURGWXBTKR-LDKZNJQBSA-N
XLogP18.43
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.09
LogP ≤ 518.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[6-(4-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273601
4-[6-(6-phenylpyren-1-yl)naphthalen-2-yl]dibenzofuran
CID 58273738
6-phenyl-3-[6-(6-phenyldibenzofuran-3-yl)pyren-1-yl]dibenzofuran
CID 176846437
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
N-(4-dibenzofuran-4-ylphenyl)-2-phenyl-N-[4-(3-phenyl-4-pyren-1-ylphenyl)phenyl]aniline
CID 155121240
1-(8-naphthalen-1-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170658024
4-(4-pyren-1-ylnaphthalen-1-yl)dibenzofuran;4-(6-pyren-1-ylnaphthalen-2-yl)dibenzofuran;4-[3-(4-pyren-1-ylphenyl)phenyl]dibenzofuran;4-[4-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 159155826
7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 171575655
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
4-(4-naphthalen-1-ylphenyl)-1-(6-phenylpyren-1-yl)naphtho[2,3-b][1]benzofuran
CID 170939934
2-(8-naphthalen-2-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170150575
1-[6-(3,5-diphenylphenyl)pyren-1-yl]-6-phenyldibenzofuran
CID 170150566

Frequently Asked Questions

What is the IUPAC name of (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran?
The IUPAC name of (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran (CID 143920680) is (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran.
What is the SMILES notation for (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran?
The canonical SMILES for (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran is C/C=C\C(=C\C)CCC.CC=C(C)C.c1ccc(-c2ccccc2-c2ccc3ccc4c(-c5ccc(-c6cccc7c6oc6ccccc67)cc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran?
The InChIKey is ZOSJVURGWXBTKR-LDKZNJQBSA-N. The full InChI is InChI=1S/C46H28O.C9H16.C5H10/c1-2-9-29(10-3-1)34-11-4-5-12-37(34)38-26-22-33-23-27-40-35(25-21-32-24-28-41(38)45(33)44(32)40)30-17-19-31(20-18-30)36-14-8-15-42-39-13-6-7-16-43(39)47-46(36)42;1-4-7-9(6-3)8-5-2;1-4-5(2)3/h1-28H;4,6-7H,5,8H2,1-3H3;4H,1-3H3/b;7-4-,9-6-;.
What are the key properties of (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran?
(Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran has a molecular weight of 791.09 g/mol, XLogP of 18.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-4-ethylidenehept-2-ene;2-methylbut-2-ene;4-[4-[6-(2-phenylphenyl)pyren-1-yl]phenyl]dibenzofuran is sourced from PubChem (CID 143920680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).