13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene

C56H42O2 — CID 102042372

IUPAC13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESCCCOc1ccc(-c2c3c4cc5c(-c6ccccc6)c6c7ccccc7c(-c7ccc(OCCC)cc7)c-6c5cc4c(-c4ccccc4)c-3c3ccccc23)cc1
InChIInChI=1S/C56H42O2/c1-3-31-57-39-27-23-37(24-28-39)49-41-19-11-13-21-43(41)53-51(35-15-7-5-8-16-35)45-34-48-46(33-47(45)55(49)53)52(36-17-9-6-10-18-36)54-44-22-14-12-20-42(44)50(56(48)54)38-25-29-40(30-26-38)58-32-4-2/h5-30,33-34H,3-4,31-32H2,1-2H3
InChIKeyMFAICUWAENKLMK-UHFFFAOYSA-N
MW746.95 g/mol
LogP15.63
Rot. Bonds10

About 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene

13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene (PubChem CID 102042372) has the molecular formula C56H42O2 and a molecular weight of 746.95 g/mol. Its IUPAC name is 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene
PubChem CID102042372
Molecular FormulaC56H42O2
Molecular Weight746.95 g/mol
Exact Mass746.32
IUPAC Name13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene
SMILESCCCOc1ccc(-c2c3c4cc5c(-c6ccccc6)c6c7ccccc7c(-c7ccc(OCCC)cc7)c-6c5cc4c(-c4ccccc4)c-3c3ccccc23)cc1
InChIInChI=1S/C56H42O2/c1-3-31-57-39-27-23-37(24-28-39)49-41-19-11-13-21-43(41)53-51(35-15-7-5-8-16-35)45-34-48-46(33-47(45)55(49)53)52(36-17-9-6-10-18-36)54-44-22-14-12-20-42(44)50(56(48)54)38-25-29-40(30-26-38)58-32-4-2/h5-30,33-34H,3-4,31-32H2,1-2H3
InChIKeyMFAICUWAENKLMK-UHFFFAOYSA-N
XLogP15.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene (CID 102042372) is 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene is CCCOc1ccc(-c2c3c4cc5c(-c6ccccc6)c6c7ccccc7c(-c7ccc(OCCC)cc7)c-6c5cc4c(-c4ccccc4)c-3c3ccccc23)cc1.
What is the InChIKey of 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene?
The InChIKey is MFAICUWAENKLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42O2/c1-3-31-57-39-27-23-37(24-28-39)49-41-19-11-13-21-43(41)53-51(35-15-7-5-8-16-35)45-34-48-46(33-47(45)55(49)53)52(36-17-9-6-10-18-36)54-44-22-14-12-20-42(44)50(56(48)54)38-25-29-40(30-26-38)58-32-4-2/h5-30,33-34H,3-4,31-32H2,1-2H3.
What are the key properties of 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene?
13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene has a molecular weight of 746.95 g/mol, XLogP of 15.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-diphenyl-5,18-bis(4-propoxyphenyl)heptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4,6,8,10,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 102042372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).