15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene

C40H28O — CID 166096279

IUPAC15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene
SMILESc1ccc(-c2ccc(CCC3Cc4ccccc4-c4c3ccc3c5cccc6oc7cccc(c43)c7c65)cc2)cc1
InChIInChI=1S/C40H28O/c1-2-8-26(9-3-1)27-19-16-25(17-20-27)18-21-29-24-28-10-4-5-11-30(28)37-31(29)22-23-33-32-12-6-14-35-39(32)40-34(38(33)37)13-7-15-36(40)41-35/h1-17,19-20,22-23,29H,18,21,24H2
InChIKeyGTDKTSCOGOEXRN-UHFFFAOYSA-N
MW524.66 g/mol
LogP10.94
Rot. Bonds4

About 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene

15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene (PubChem CID 166096279) has the molecular formula C40H28O and a molecular weight of 524.66 g/mol. Its IUPAC name is 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene
PubChem CID166096279
Molecular FormulaC40H28O
Molecular Weight524.66 g/mol
Exact Mass524.21
IUPAC Name15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene
SMILESc1ccc(-c2ccc(CCC3Cc4ccccc4-c4c3ccc3c5cccc6oc7cccc(c43)c7c65)cc2)cc1
InChIInChI=1S/C40H28O/c1-2-8-26(9-3-1)27-19-16-25(17-20-27)18-21-29-24-28-10-4-5-11-30(28)37-31(29)22-23-33-32-12-6-14-35-39(32)40-34(38(33)37)13-7-15-36(40)41-35/h1-17,19-20,22-23,29H,18,21,24H2
InChIKeyGTDKTSCOGOEXRN-UHFFFAOYSA-N
XLogP10.94
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene with MolForge

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Related Compounds

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CID 166096198
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CID 139812806
1-(10-dibenzofuran-1-yl-2,7-diphenylanthracen-9-yl)dibenzofuran
CID 168795804
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CID 155205291
CID 174028694
CID 174028694
1-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran
CID 134471934
1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 174167645
1-[10-(7-phenyldibenzofuran-1-yl)anthracen-9-yl]triphenylen-2-ol
CID 171447261
6-[10-(2,6-diphenylphenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 171447365
6-(10-naphthalen-1-ylanthracen-9-yl)-7-phenyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 177264874

Frequently Asked Questions

What is the IUPAC name of 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene?
The IUPAC name of 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene (CID 166096279) is 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene.
What is the SMILES notation for 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene?
The canonical SMILES for 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene is c1ccc(-c2ccc(CCC3Cc4ccccc4-c4c3ccc3c5cccc6oc7cccc(c43)c7c65)cc2)cc1.
What is the InChIKey of 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene?
The InChIKey is GTDKTSCOGOEXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28O/c1-2-8-26(9-3-1)27-19-16-25(17-20-27)18-21-29-24-28-10-4-5-11-30(28)37-31(29)22-23-33-32-12-6-14-35-39(32)40-34(38(33)37)13-7-15-36(40)41-35/h1-17,19-20,22-23,29H,18,21,24H2.
What are the key properties of 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene?
15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene has a molecular weight of 524.66 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(4-phenylphenyl)ethyl]-27-oxaheptacyclo[22.2.1.05,26.06,19.07,16.08,13.020,25]heptacosa-1,3,5,7(16),8,10,12,17,19,21,23,25-dodecaene is sourced from PubChem (CID 166096279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).