undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene

C42H30 — CID 58625358

IUPACundecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene
SMILESc1ccc2cc3c(cc2c1)C1CCC3c2cc3cc4cc5c(cc4cc3cc21)C1CCC5c2cc3ccccc3cc21
InChIInChI=1S/C42H30/c1-2-6-24-16-36-32-10-9-31(35(36)15-23(24)5-1)39-19-27-13-29-21-41-33-11-12-34(42(41)22-30(29)14-28(27)20-40(32)39)38-18-26-8-4-3-7-25(26)17-37(33)38/h1-8,13-22,31-34H,9-12H2
InChIKeyLYNSTIZCWSZXHX-UHFFFAOYSA-N
MW534.70 g/mol
LogP11.04
Rot. Bonds

About undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene

undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene (PubChem CID 58625358) has the molecular formula C42H30 and a molecular weight of 534.70 g/mol. Its IUPAC name is undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene.

Molecular Properties

Compound Nameundecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene
PubChem CID58625358
Molecular FormulaC42H30
Molecular Weight534.70 g/mol
Exact Mass534.23
IUPAC Nameundecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene
SMILESc1ccc2cc3c(cc2c1)C1CCC3c2cc3cc4cc5c(cc4cc3cc21)C1CCC5c2cc3ccccc3cc21
InChIInChI=1S/C42H30/c1-2-6-24-16-36-32-10-9-31(35(36)15-23(24)5-1)39-19-27-13-29-21-41-33-11-12-34(42(41)22-30(29)14-28(27)20-40(32)39)38-18-26-8-4-3-7-25(26)17-37(33)38/h1-8,13-22,31-34H,9-12H2
InChIKeyLYNSTIZCWSZXHX-UHFFFAOYSA-N
XLogP11.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene?
The IUPAC name of undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene (CID 58625358) is undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene.
What is the SMILES notation for undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene?
The canonical SMILES for undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene is c1ccc2cc3c(cc2c1)C1CCC3c2cc3cc4cc5c(cc4cc3cc21)C1CCC5c2cc3ccccc3cc21.
What is the InChIKey of undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene?
The InChIKey is LYNSTIZCWSZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30/c1-2-6-24-16-36-32-10-9-31(35(36)15-23(24)5-1)39-19-27-13-29-21-41-33-11-12-34(42(41)22-30(29)14-28(27)20-40(32)39)38-18-26-8-4-3-7-25(26)17-37(33)38/h1-8,13-22,31-34H,9-12H2.
What are the key properties of undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene?
undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene has a molecular weight of 534.70 g/mol, XLogP of 11.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for undecacyclo[26.10.2.29,20.02,27.04,25.06,23.08,21.010,19.012,17.029,38.031,36]dotetraconta-2(27),3,5,7,10,12,14,16,18,21,23,25,29,31,33,35,37-heptadecaene is sourced from PubChem (CID 58625358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).