undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene

C40H20 — CID 21083049

IUPACundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
SMILESc1ccc2c(c1)c1ccc3c4ccccc4c4c5ccccc5c5ccc6c7ccccc7c2c2c1c3c4c5c62
InChIInChI=1S/C40H20/c1-5-13-25-21(9-1)29-17-18-30-23-11-3-7-15-27(23)34-28-16-8-4-12-24(28)32-20-19-31-22-10-2-6-14-26(22)33(25)39-35(29)36(30)40(34)38(32)37(31)39/h1-20H
InChIKeyUZBGWTCLRMLFQE-UHFFFAOYSA-N
MW500.60 g/mol
LogP11.53
Rot. Bonds

About undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene

undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene (PubChem CID 21083049) has the molecular formula C40H20 and a molecular weight of 500.60 g/mol. Its IUPAC name is undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene.

Molecular Properties

Compound Nameundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
PubChem CID21083049
Molecular FormulaC40H20
Molecular Weight500.60 g/mol
Exact Mass500.16
IUPAC Nameundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
SMILESc1ccc2c(c1)c1ccc3c4ccccc4c4c5ccccc5c5ccc6c7ccccc7c2c2c1c3c4c5c62
InChIInChI=1S/C40H20/c1-5-13-25-21(9-1)29-17-18-30-23-11-3-7-15-27(23)34-28-16-8-4-12-24(28)32-20-19-31-22-10-2-6-14-26(22)33(25)39-35(29)36(30)40(34)38(32)37(31)39/h1-20H
InChIKeyUZBGWTCLRMLFQE-UHFFFAOYSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 511.53
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 undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene?
The IUPAC name of undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene (CID 21083049) is undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene.
What is the SMILES notation for undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene?
The canonical SMILES for undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene is c1ccc2c(c1)c1ccc3c4ccccc4c4c5ccccc5c5ccc6c7ccccc7c2c2c1c3c4c5c62.
What is the InChIKey of undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene?
The InChIKey is UZBGWTCLRMLFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20/c1-5-13-25-21(9-1)29-17-18-30-23-11-3-7-15-27(23)34-28-16-8-4-12-24(28)32-20-19-31-22-10-2-6-14-26(22)33(25)39-35(29)36(30)40(34)38(32)37(31)39/h1-20H.
What are the key properties of undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene?
undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene has a molecular weight of 500.60 g/mol, XLogP of 11.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene is sourced from PubChem (CID 21083049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).