6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C27H18O — CID 139469551

IUPAC6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESCc1ccc(-c2ccc3c(ccc4oc5ccc6ccccc6c5c43)c2)cc1
InChIInChI=1S/C27H18O/c1-17-6-8-18(9-7-17)20-10-13-23-21(16-20)12-15-25-27(23)26-22-5-3-2-4-19(22)11-14-24(26)28-25/h2-16H,1H3
InChIKeyIPONAUWUZBEDLI-UHFFFAOYSA-N
MW358.44 g/mol
LogP7.87
Rot. Bonds1

About 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 139469551) has the molecular formula C27H18O and a molecular weight of 358.44 g/mol. Its IUPAC name is 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

Compound Name6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
PubChem CID139469551
Molecular FormulaC27H18O
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESCc1ccc(-c2ccc3c(ccc4oc5ccc6ccccc6c5c43)c2)cc1
InChIInChI=1S/C27H18O/c1-17-6-8-18(9-7-17)20-10-13-23-21(16-20)12-15-25-27(23)26-22-5-3-2-4-19(22)11-14-24(26)28-25/h2-16H,1H3
InChIKeyIPONAUWUZBEDLI-UHFFFAOYSA-N
XLogP7.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene with MolForge

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Related Compounds

6,18-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene
CID 102362989
10-methyl-3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzofuran
CID 134487603
N-(4-methylphenyl)-2-naphtho[2,1-b][1]benzofuran-9-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 174271060
2-(7-methylphenanthren-2-yl)dibenzofuran
CID 118887116
14-N-[4-[4-(4-methyl-N-[18-(N-(4-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-6-yl]anilino)phenyl]phenyl]-10-N,10-N,14-N-triphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
CID 167079036
21-(6-phenylnaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
CID 149209334
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-11-amine
CID 167183317
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine
CID 126551430
ethane;3-(4-methylphenyl)phenanthrene
CID 142353065
17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
CID 130188634
9-naphtho[2,1-b][1]benzofuran-10-yl-10-(4-phenanthren-2-ylphenyl)anthracene-1,2,3,4,5,6,7,8-octol
CID 163441692

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The IUPAC name of 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 139469551) is 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.
What is the SMILES notation for 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The canonical SMILES for 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is Cc1ccc(-c2ccc3c(ccc4oc5ccc6ccccc6c5c43)c2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The InChIKey is IPONAUWUZBEDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O/c1-17-6-8-18(9-7-17)20-10-13-23-21(16-20)12-15-25-27(23)26-22-5-3-2-4-19(22)11-14-24(26)28-25/h2-16H,1H3.
What are the key properties of 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 358.44 g/mol, XLogP of 7.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 139469551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).