[4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone

C41H30O5 — CID 118013956

IUPAC[4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone
SMILESC=COc1ccc(C(=O)c2ccc(-c3c(OC=C)c4cccc(-c5cccc(OC=C)c5)c4c4ccc(OC=C)cc34)cc2)cc1
InChIInChI=1S/C41H30O5/c1-5-43-31-21-19-29(20-22-31)40(42)28-17-15-27(16-18-28)38-37-26-33(45-7-3)23-24-35(37)39-34(13-10-14-36(39)41(38)46-8-4)30-11-9-12-32(25-30)44-6-2/h5-26H,1-4H2
InChIKeyLQIGMHFZHGMNDG-UHFFFAOYSA-N
MW602.69 g/mol
LogP10.65
Rot. Bonds12

About [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone

[4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone (PubChem CID 118013956) has the molecular formula C41H30O5 and a molecular weight of 602.69 g/mol. Its IUPAC name is [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone
PubChem CID118013956
Molecular FormulaC41H30O5
Molecular Weight602.69 g/mol
Exact Mass602.21
IUPAC Name[4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone
SMILESC=COc1ccc(C(=O)c2ccc(-c3c(OC=C)c4cccc(-c5cccc(OC=C)c5)c4c4ccc(OC=C)cc34)cc2)cc1
InChIInChI=1S/C41H30O5/c1-5-43-31-21-19-29(20-22-31)40(42)28-17-15-27(16-18-28)38-37-26-33(45-7-3)23-24-35(37)39-34(13-10-14-36(39)41(38)46-8-4)30-11-9-12-32(25-30)44-6-2/h5-26H,1-4H2
InChIKeyLQIGMHFZHGMNDG-UHFFFAOYSA-N
XLogP10.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone?
The IUPAC name of [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone (CID 118013956) is [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone.
What is the SMILES notation for [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone?
The canonical SMILES for [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone is C=COc1ccc(C(=O)c2ccc(-c3c(OC=C)c4cccc(-c5cccc(OC=C)c5)c4c4ccc(OC=C)cc34)cc2)cc1.
What is the InChIKey of [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone?
The InChIKey is LQIGMHFZHGMNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30O5/c1-5-43-31-21-19-29(20-22-31)40(42)28-17-15-27(16-18-28)38-37-26-33(45-7-3)23-24-35(37)39-34(13-10-14-36(39)41(38)46-8-4)30-11-9-12-32(25-30)44-6-2/h5-26H,1-4H2.
What are the key properties of [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone?
[4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone has a molecular weight of 602.69 g/mol, XLogP of 10.65, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7,10-bis(ethenoxy)-4-(3-ethenoxyphenyl)phenanthren-9-yl]phenyl]-(4-ethenoxyphenyl)methanone is sourced from PubChem (CID 118013956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).