8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene

C38H26O — CID 164568965

IUPAC8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
SMILESCCc1cccc(-c2cccc(-c3cccc(-c4ccc5c(c4)c4cccc6oc7cccc5c7c64)c3)c2)c1
InChIInChI=1S/C38H26O/c1-2-24-8-3-9-25(20-24)26-10-4-11-27(21-26)28-12-5-13-29(22-28)30-18-19-31-32-14-6-16-35-37(32)38-33(34(31)23-30)15-7-17-36(38)39-35/h3-23H,2H2,1H3
InChIKeyGMFBPECSLYFKIV-UHFFFAOYSA-N
MW498.63 g/mol
LogP10.89
Rot. Bonds4

About 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene

8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene (PubChem CID 164568965) has the molecular formula C38H26O and a molecular weight of 498.63 g/mol. Its IUPAC name is 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene.

Molecular Properties

Compound Name8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
PubChem CID164568965
Molecular FormulaC38H26O
Molecular Weight498.63 g/mol
Exact Mass498.20
IUPAC Name8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
SMILESCCc1cccc(-c2cccc(-c3cccc(-c4ccc5c(c4)c4cccc6oc7cccc5c7c64)c3)c2)c1
InChIInChI=1S/C38H26O/c1-2-24-8-3-9-25(20-24)26-10-4-11-27(21-26)28-12-5-13-29(22-28)30-18-19-31-32-14-6-16-35-37(32)38-33(34(31)23-30)15-7-17-36(38)39-35/h3-23H,2H2,1H3
InChIKeyGMFBPECSLYFKIV-UHFFFAOYSA-N
XLogP10.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene with MolForge

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Related Compounds

9-(3-ethylphenyl)naphtho[2,1-b][1]benzofuran
CID 123472121
2-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167167384
3-(3-triphenylen-2-ylphenyl)dibenzofuran
CID 118231138
1-ethyl-3-(3-ethylphenyl)benzene;methanediamine
CID 134305122
N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 167121502
7-[3-(7-ethyltriphenylen-2-yl)-5-methylphenyl]-2-phenyldibenzofuran
CID 121287192
4-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171051238
6-[3-(3-triphenylen-2-ylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163594432
4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N,N-diphenylaniline
CID 167121476
N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
CID 145340334
2-[3-(4-phenylphenyl)phenyl]-8-(3-triphenylen-2-ylphenyl)dibenzofuran
CID 118349959
N-phenyl-N-[3-(4-phenylphenyl)phenyl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121635

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene?
The IUPAC name of 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene (CID 164568965) is 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene.
What is the SMILES notation for 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene?
The canonical SMILES for 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene is CCc1cccc(-c2cccc(-c3cccc(-c4ccc5c(c4)c4cccc6oc7cccc5c7c64)c3)c2)c1.
What is the InChIKey of 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene?
The InChIKey is GMFBPECSLYFKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26O/c1-2-24-8-3-9-25(20-24)26-10-4-11-27(21-26)28-12-5-13-29(22-28)30-18-19-31-32-14-6-16-35-37(32)38-33(34(31)23-30)15-7-17-36(38)39-35/h3-23H,2H2,1H3.
What are the key properties of 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene?
8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene has a molecular weight of 498.63 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-(3-ethylphenyl)phenyl]phenyl]-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene is sourced from PubChem (CID 164568965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).