3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran

C45H30O2 — CID 170224009

IUPAC3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran
SMILESC=Cc1c(/C=C\C)oc2c1ccc1c3ccc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)cc3oc12
InChIInChI=1S/C45H30O2/c1-3-13-40-32(4-2)38-24-25-39-33-23-22-31(27-41(33)47-45(39)44(38)46-40)43-36-20-10-8-18-34(36)42(35-19-9-11-21-37(35)43)30-17-12-16-29(26-30)28-14-6-5-7-15-28/h3-27H,2H2,1H3/b13-3-
InChIKeyCLSICFCAJWEMSR-DXNYSGJVSA-N
MW602.73 g/mol
LogP13.32
Rot. Bonds5

About 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran

3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran (PubChem CID 170224009) has the molecular formula C45H30O2 and a molecular weight of 602.73 g/mol. Its IUPAC name is 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran.

Molecular Properties

Compound Name3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran
PubChem CID170224009
Molecular FormulaC45H30O2
Molecular Weight602.73 g/mol
Exact Mass602.22
IUPAC Name3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran
SMILESC=Cc1c(/C=C\C)oc2c1ccc1c3ccc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)cc3oc12
InChIInChI=1S/C45H30O2/c1-3-13-40-32(4-2)38-24-25-39-33-23-22-31(27-41(33)47-45(39)44(38)46-40)43-36-20-10-8-18-34(36)42(35-19-9-11-21-37(35)43)30-17-12-16-29(26-30)28-14-6-5-7-15-28/h3-27H,2H2,1H3/b13-3-
InChIKeyCLSICFCAJWEMSR-DXNYSGJVSA-N
XLogP13.32
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-5-(10-phenylanthracen-9-yl)-2-[(Z)-prop-1-enyl]-1-benzofuran
CID 146215674
7-ethenyl-1-[10-(3-phenylphenyl)anthracen-9-yl]-6-[(Z)-prop-1-enyl]dibenzofuran
CID 167085496
3-ethenyl-5-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-2-[(Z)-prop-1-enyl]-1-benzofuran
CID 156556318
6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 122426855
11-ethenyl-6-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-[(Z)-prop-1-enyl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 167022348
1-ethenyl-3-(3-phenylphenyl)-2-prop-1-enyl-[1]benzofuro[2,3-e]indole
CID 123383363
10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129075806
8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[7,6-b][1]benzofuran
CID 176742954
9-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 90433768
7-ethenyl-12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-[(Z)-prop-1-enyl]-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 130198999
18-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190099
9-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130185488

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran?
The IUPAC name of 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran (CID 170224009) is 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran.
What is the SMILES notation for 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran?
The canonical SMILES for 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran is C=Cc1c(/C=C\C)oc2c1ccc1c3ccc(-c4c5ccccc5c(-c5cccc(-c6ccccc6)c5)c5ccccc45)cc3oc12.
What is the InChIKey of 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran?
The InChIKey is CLSICFCAJWEMSR-DXNYSGJVSA-N. The full InChI is InChI=1S/C45H30O2/c1-3-13-40-32(4-2)38-24-25-39-33-23-22-31(27-41(33)47-45(39)44(38)46-40)43-36-20-10-8-18-34(36)42(35-19-9-11-21-37(35)43)30-17-12-16-29(26-30)28-14-6-5-7-15-28/h3-27H,2H2,1H3/b13-3-.
What are the key properties of 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran?
3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran has a molecular weight of 602.73 g/mol, XLogP of 13.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]-2-[(Z)-prop-1-enyl]-[1]benzofuro[7,6-b][1]benzofuran is sourced from PubChem (CID 170224009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).