dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene

C44H24 — CID 10674268

IUPACdodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene
SMILESc1ccc2c3c4c(cccc4cc2c1)C12c4cccc5c4c(cc4ccccc45)C31c1cc3ccccc3c3cccc2c13
InChIInChI=1S/C44H24/c1-4-14-29-26(11-1)23-37-40-32(29)17-8-20-35(40)43-34-19-7-13-28-22-25-10-3-6-16-31(25)42(39(28)34)44(37,43)38-24-27-12-2-5-15-30(27)33-18-9-21-36(43)41(33)38/h1-24H
InChIKeyXJFQPEKSXUEKHB-UHFFFAOYSA-N
MW552.68 g/mol
LogP10.91
Rot. Bonds

About dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene

dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene (PubChem CID 10674268) has the molecular formula C44H24 and a molecular weight of 552.68 g/mol. Its IUPAC name is dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene.

Molecular Properties

Compound Namedodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene
PubChem CID10674268
Molecular FormulaC44H24
Molecular Weight552.68 g/mol
Exact Mass552.19
IUPAC Namedodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene
SMILESc1ccc2c3c4c(cccc4cc2c1)C12c4cccc5c4c(cc4ccccc45)C31c1cc3ccccc3c3cccc2c13
InChIInChI=1S/C44H24/c1-4-14-29-26(11-1)23-37-40-32(29)17-8-20-35(40)43-34-19-7-13-28-22-25-10-3-6-16-31(25)42(39(28)34)44(37,43)38-24-27-12-2-5-15-30(27)33-18-9-21-36(43)41(33)38/h1-24H
InChIKeyXJFQPEKSXUEKHB-UHFFFAOYSA-N
XLogP10.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 510.91
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 dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene?
The IUPAC name of dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene (CID 10674268) is dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene.
What is the SMILES notation for dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene?
The canonical SMILES for dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene is c1ccc2c3c4c(cccc4cc2c1)C12c4cccc5c4c(cc4ccccc45)C31c1cc3ccccc3c3cccc2c13.
What is the InChIKey of dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene?
The InChIKey is XJFQPEKSXUEKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24/c1-4-14-29-26(11-1)23-37-40-32(29)17-8-20-35(40)43-34-19-7-13-28-22-25-10-3-6-16-31(25)42(39(28)34)44(37,43)38-24-27-12-2-5-15-30(27)33-18-9-21-36(43)41(33)38/h1-24H.
What are the key properties of dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene?
dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene has a molecular weight of 552.68 g/mol, XLogP of 10.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecacyclo[13.13.13.12,10.116,20.129,37.01,15.03,8.021,26.031,36.014,44.028,43.041,42]tetratetraconta-2(44),3,5,7,9,11,13,16,18,20(43),21,23,25,27,29,31,33,35,37(42),38,40-henicosaene is sourced from PubChem (CID 10674268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).