32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene

C53H30 — CID 147389129

IUPAC32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene
SMILESCCc1ccc2c3c(c4ccc(C)cc4c2c1)=c1ccc2c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc=3c1c2%10)c4c59)c86)=c1ccccc1=7
InChIInChI=1S/C53H30/c1-3-27-9-11-41-45(25-27)44-24-26(2)8-10-40(44)51-42-22-20-38-36-18-16-34-32-14-12-30-28-6-4-5-7-29(28)31-13-15-33(47(32)46(30)31)35-17-19-37(49(36)48(34)35)39-21-23-43(52(41)51)53(42)50(38)39/h4-25H,3H2,1-2H3
InChIKeyDMMVPCNQSWMULS-UHFFFAOYSA-N
MW666.82 g/mol
LogP13.59
Rot. Bonds1

About 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene

32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene (PubChem CID 147389129) has the molecular formula C53H30 and a molecular weight of 666.82 g/mol. Its IUPAC name is 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene.

Molecular Properties

Compound Name32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene
PubChem CID147389129
Molecular FormulaC53H30
Molecular Weight666.82 g/mol
Exact Mass666.23
IUPAC Name32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene
SMILESCCc1ccc2c3c(c4ccc(C)cc4c2c1)=c1ccc2c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc=3c1c2%10)c4c59)c86)=c1ccccc1=7
InChIInChI=1S/C53H30/c1-3-27-9-11-41-45(25-27)44-24-26(2)8-10-40(44)51-42-22-20-38-36-18-16-34-32-14-12-30-28-6-4-5-7-29(28)31-13-15-33(47(32)46(30)31)35-17-19-37(49(36)48(34)35)39-21-23-43(52(41)51)53(42)50(38)39/h4-25H,3H2,1-2H3
InChIKeyDMMVPCNQSWMULS-UHFFFAOYSA-N
XLogP13.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene?
The IUPAC name of 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene (CID 147389129) is 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene.
What is the SMILES notation for 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene?
The canonical SMILES for 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene is CCc1ccc2c3c(c4ccc(C)cc4c2c1)=c1ccc2c4ccc5c6ccc7c8c(ccc(c9ccc(c%10ccc=3c1c2%10)c4c59)c86)=c1ccccc1=7.
What is the InChIKey of 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene?
The InChIKey is DMMVPCNQSWMULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30/c1-3-27-9-11-41-45(25-27)44-24-26(2)8-10-40(44)51-42-22-20-38-36-18-16-34-32-14-12-30-28-6-4-5-7-29(28)31-13-15-33(47(32)46(30)31)35-17-19-37(49(36)48(34)35)39-21-23-43(52(41)51)53(42)50(38)39/h4-25H,3H2,1-2H3.
What are the key properties of 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene?
32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene has a molecular weight of 666.82 g/mol, XLogP of 13.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 32-ethyl-37-methyltetradecacyclo[25.17.2.22,5.26,9.03,23.04,20.07,19.08,16.010,15.024,45.028,41.029,34.035,40.042,46]pentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29(34),30,32,35(40),36,38,41,43,45,47,49-pentacosaene is sourced from PubChem (CID 147389129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).