1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene

C42H26O — CID 23534483

IUPAC1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene
SMILESc1ccc(C23OC(c4ccccc4)(c4cc5c(cc42)-c2cccc4cccc-5c24)C2c4cccc5cccc(c45)C23)cc1
InChIInChI=1S/C42H26O/c1-3-15-27(16-4-1)41-35-23-33-29-19-7-11-25-12-8-20-30(37(25)29)34(33)24-36(35)42(43-41,28-17-5-2-6-18-28)40-32-22-10-14-26-13-9-21-31(38(26)32)39(40)41/h1-24,39-40H
InChIKeyYRFRYTMAGSTJCL-UHFFFAOYSA-N
MW546.67 g/mol
LogP10.05
Rot. Bonds2

About 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene

1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene (PubChem CID 23534483) has the molecular formula C42H26O and a molecular weight of 546.67 g/mol. Its IUPAC name is 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene.

Molecular Properties

Compound Name1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene
PubChem CID23534483
Molecular FormulaC42H26O
Molecular Weight546.67 g/mol
Exact Mass546.20
IUPAC Name1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene
SMILESc1ccc(C23OC(c4ccccc4)(c4cc5c(cc42)-c2cccc4cccc-5c24)C2c4cccc5cccc(c45)C23)cc1
InChIInChI=1S/C42H26O/c1-3-15-27(16-4-1)41-35-23-33-29-19-7-11-25-12-8-20-30(37(25)29)34(33)24-36(35)42(43-41,28-17-5-2-6-18-28)40-32-22-10-14-26-13-9-21-31(38(26)32)39(40)41/h1-24,39-40H
InChIKeyYRFRYTMAGSTJCL-UHFFFAOYSA-N
XLogP10.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene?
The IUPAC name of 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene (CID 23534483) is 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene.
What is the SMILES notation for 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene?
The canonical SMILES for 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene is c1ccc(C23OC(c4ccccc4)(c4cc5c(cc42)-c2cccc4cccc-5c24)C2c4cccc5cccc(c45)C23)cc1.
What is the InChIKey of 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene?
The InChIKey is YRFRYTMAGSTJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O/c1-3-15-27(16-4-1)41-35-23-33-29-19-7-11-25-12-8-20-30(37(25)29)34(33)24-36(35)42(43-41,28-17-5-2-6-18-28)40-32-22-10-14-26-13-9-21-31(38(26)32)39(40)41/h1-24,39-40H.
What are the key properties of 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene?
1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene has a molecular weight of 546.67 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-diphenyl-29-oxanonacyclo[15.11.1.15,9.119,23.02,16.04,14.018,28.013,31.027,30]hentriaconta-2(16),3,5,7,9(31),10,12,14,19,21,23(30),24,26-tridecaene is sourced from PubChem (CID 23534483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).