5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene

C55H54O2 — CID 140923388

IUPAC5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
SMILESCCCC1CCC(c2ccc(C#Cc3ccc4ccc5c(c4c3)-c3c(ccc4ccc(C#Cc6ccc(C7CCC(CCC)CC7)cc6)cc34)OCO5)cc2)CC1
InChIInChI=1S/C55H54O2/c1-3-5-38-11-21-44(22-12-38)46-25-15-40(16-26-46)7-9-42-19-29-48-31-33-52-54(50(48)35-42)55-51-36-43(20-30-49(51)32-34-53(55)57-37-56-52)10-8-41-17-27-47(28-18-41)45-23-13-39(6-4-2)14-24-45/h15-20,25-36,38-39,44-45H,3-6,11-14,21-24,37H2,1-2H3
InChIKeyLYPADSLLBTWXAY-UHFFFAOYSA-N
MW747.03 g/mol
LogP14.34
Rot. Bonds6

About 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene

5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene (PubChem CID 140923388) has the molecular formula C55H54O2 and a molecular weight of 747.03 g/mol. Its IUPAC name is 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene.

Molecular Properties

Compound Name5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
PubChem CID140923388
Molecular FormulaC55H54O2
Molecular Weight747.03 g/mol
Exact Mass746.41
IUPAC Name5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
SMILESCCCC1CCC(c2ccc(C#Cc3ccc4ccc5c(c4c3)-c3c(ccc4ccc(C#Cc6ccc(C7CCC(CCC)CC7)cc6)cc34)OCO5)cc2)CC1
InChIInChI=1S/C55H54O2/c1-3-5-38-11-21-44(22-12-38)46-25-15-40(16-26-46)7-9-42-19-29-48-31-33-52-54(50(48)35-42)55-51-36-43(20-30-49(51)32-34-53(55)57-37-56-52)10-8-41-17-27-47(28-18-41)45-23-13-39(6-4-2)14-24-45/h15-20,25-36,38-39,44-45H,3-6,11-14,21-24,37H2,1-2H3
InChIKeyLYPADSLLBTWXAY-UHFFFAOYSA-N
XLogP14.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.03
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene with MolForge

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Related Compounds

1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958
trimethyl-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]silane
CID 21480252
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912488
14-(4-pentylcyclohexyl)-5,23-bis[4-(4-propylcyclohexyl)phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaene
CID 135351713
1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 19777678
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile
CID 22123959
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316

Frequently Asked Questions

What is the IUPAC name of 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene?
The IUPAC name of 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene (CID 140923388) is 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene.
What is the SMILES notation for 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene?
The canonical SMILES for 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene is CCCC1CCC(c2ccc(C#Cc3ccc4ccc5c(c4c3)-c3c(ccc4ccc(C#Cc6ccc(C7CCC(CCC)CC7)cc6)cc34)OCO5)cc2)CC1.
What is the InChIKey of 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene?
The InChIKey is LYPADSLLBTWXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54O2/c1-3-5-38-11-21-44(22-12-38)46-25-15-40(16-26-46)7-9-42-19-29-48-31-33-52-54(50(48)35-42)55-51-36-43(20-30-49(51)32-34-53(55)57-37-56-52)10-8-41-17-27-47(28-18-41)45-23-13-39(6-4-2)14-24-45/h15-20,25-36,38-39,44-45H,3-6,11-14,21-24,37H2,1-2H3.
What are the key properties of 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene?
5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene has a molecular weight of 747.03 g/mol, XLogP of 14.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene is sourced from PubChem (CID 140923388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).