9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C45H32O — CID 161220200

IUPAC9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCOC=Cc1ccccc1-c1cc2ccccc2c2ccccc12.c1ccc2c(c1)ccc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C23H18O.C22H14/c1-24-15-14-17-8-2-4-10-19(17)23-16-18-9-3-5-11-20(18)21-12-6-7-13-22(21)23;1-2-8-16-15(7-1)13-14-21-19-11-4-3-9-17(19)18-10-5-6-12-20(18)22(16)21/h2-16H,1H3;1-14H
InChIKeyUXKBCWNZQKRKMB-UHFFFAOYSA-N
MW588.75 g/mol
LogP12.58
Rot. Bonds3

About 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 161220200) has the molecular formula C45H32O and a molecular weight of 588.75 g/mol. Its IUPAC name is 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID161220200
Molecular FormulaC45H32O
Molecular Weight588.75 g/mol
Exact Mass588.25
IUPAC Name9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCOC=Cc1ccccc1-c1cc2ccccc2c2ccccc12.c1ccc2c(c1)ccc1c3ccccc3c3ccccc3c21
InChIInChI=1S/C23H18O.C22H14/c1-24-15-14-17-8-2-4-10-19(17)23-16-18-9-3-5-11-20(18)21-12-6-7-13-22(21)23;1-2-8-16-15(7-1)13-14-21-19-11-4-3-9-17(19)18-10-5-6-12-20(18)22(16)21/h2-16H,1H3;1-14H
InChIKeyUXKBCWNZQKRKMB-UHFFFAOYSA-N
XLogP12.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

6-[4-methoxy-2-[(E)-2-methoxyethenyl]phenyl]chrysene
CID 11383724
1-methoxy-5-[(E)-2-methoxyethenyl]chrysene
CID 25192370
6-naphthalen-1-ylbenzo[c]phenanthrene
CID 123608674
1-(2-methoxyethenyl)-3-phenylnaphthalene
CID 156771298
9-naphthalen-1-ylphenanthrene
CID 20606742
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 160967595
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
7-chlorohexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene;2-[4-chloro-2-[(E)-2-methoxyethenyl]phenyl]fluoranthene;methanesulfonic acid;pentadecakis(yttrium)
CID 161158557
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 161220200) is 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is COC=Cc1ccccc1-c1cc2ccccc2c2ccccc12.c1ccc2c(c1)ccc1c3ccccc3c3ccccc3c21.
What is the InChIKey of 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is UXKBCWNZQKRKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O.C22H14/c1-24-15-14-17-8-2-4-10-19(17)23-16-18-9-3-5-11-20(18)21-12-6-7-13-22(21)23;1-2-8-16-15(7-1)13-14-21-19-11-4-3-9-17(19)18-10-5-6-12-20(18)22(16)21/h2-16H,1H3;1-14H.
What are the key properties of 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 588.75 g/mol, XLogP of 12.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 161220200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).