5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C27H18O — CID 142315579

IUPAC5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESCc1ccc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1
InChIInChI=1S/C27H18O/c1-17-9-11-19(12-10-17)22-7-4-8-23-24-16-15-20-14-13-18-5-2-3-6-21(18)25(20)27(24)28-26(22)23/h2-16H,1H3
InChIKeyRERSFUGHHAQBIK-UHFFFAOYSA-N
MW358.44 g/mol
LogP7.87
Rot. Bonds1

About 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 142315579) has the molecular formula C27H18O and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID142315579
Molecular FormulaC27H18O
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESCc1ccc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1
InChIInChI=1S/C27H18O/c1-17-9-11-19(12-10-17)22-7-4-8-23-24-16-15-20-14-13-18-5-2-3-6-21(18)25(20)27(24)28-26(22)23/h2-16H,1H3
InChIKeyRERSFUGHHAQBIK-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

Computed Properties (RDKit)

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

Analyze 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 139447245
N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 130466777
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171435962
N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 130466818
N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 130466814
N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N-phenyl-4-(3-phenylphenyl)aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N,3,5-triphenylaniline
CID 161353848
9,9-dimethyl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N-phenylfluoren-2-amine
CID 130466783
9,9-dimethyl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 130466784
7-(4-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran
CID 167528692
N,3,5-triphenyl-N-[4-(18-phenyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaen-5-yl)phenyl]aniline
CID 130466802
2-[4-(6-naphtho[1,2-b][1]benzofuran-1-yldibenzofuran-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169048923
4-(9,9-dimethylfluoren-4-yl)-N,N-bis(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)aniline
CID 177121652

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 142315579) is 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is Cc1ccc(-c2cccc3c2oc2c3ccc3ccc4ccccc4c32)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is RERSFUGHHAQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O/c1-17-9-11-19(12-10-17)22-7-4-8-23-24-16-15-20-14-13-18-5-2-3-6-21(18)25(20)27(24)28-26(22)23/h2-16H,1H3.
What are the key properties of 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-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 5-(4-methylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 142315579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).