decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene

C42H24 — CID 90817842

IUPACdecacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
SMILESc1ccc2cc3cc4cc5cc6cc7cc8c9ccccc9c9ccccc9c8cc7cc6cc5cc4cc3cc2c1
InChIInChI=1S/C42H24/c1-2-8-26-14-28-16-30-18-32-20-34-22-36-24-42-40-12-6-4-10-38(40)37-9-3-5-11-39(37)41(42)23-35(36)21-33(34)19-31(32)17-29(30)15-27(28)13-25(26)7-1/h1-24H
InChIKeyJCFFHLFUCIOZHJ-UHFFFAOYSA-N
MW528.65 g/mol
LogP12.07
Rot. Bonds

About decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene

decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene (PubChem CID 90817842) has the molecular formula C42H24 and a molecular weight of 528.65 g/mol. Its IUPAC name is decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene.

Molecular Properties

Compound Namedecacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
PubChem CID90817842
Molecular FormulaC42H24
Molecular Weight528.65 g/mol
Exact Mass528.19
IUPAC Namedecacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
SMILESc1ccc2cc3cc4cc5cc6cc7cc8c9ccccc9c9ccccc9c8cc7cc6cc5cc4cc3cc2c1
InChIInChI=1S/C42H24/c1-2-8-26-14-28-16-30-18-32-20-34-22-36-24-42-40-12-6-4-10-38(40)37-9-3-5-11-39(37)41(42)23-35(36)21-33(34)19-31(32)17-29(30)15-27(28)13-25(26)7-1/h1-24H
InChIKeyJCFFHLFUCIOZHJ-UHFFFAOYSA-N
XLogP12.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 512.07
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 decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene with MolForge

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Related Compounds

hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
gold;pentacene
CID 162013118
3,6-dibromobenzo[b]triphenylene
CID 155269401
nonacyclo[18.14.0.02,17.05,16.06,15.08,13.021,32.022,31.024,29]tetratriaconta-1(20),2(17),3,5(16),6,8,10,12,14,18,21(32),22,24,26,28,30,33-heptadecaene
CID 166446594
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
ethane;pentacene
CID 91470616
CID 158474185
CID 158474185

Frequently Asked Questions

What is the IUPAC name of decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene?
The IUPAC name of decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene (CID 90817842) is decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene.
What is the SMILES notation for decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene?
The canonical SMILES for decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene is c1ccc2cc3cc4cc5cc6cc7cc8c9ccccc9c9ccccc9c8cc7cc6cc5cc4cc3cc2c1.
What is the InChIKey of decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene?
The InChIKey is JCFFHLFUCIOZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24/c1-2-8-26-14-28-16-30-18-32-20-34-22-36-24-42-40-12-6-4-10-38(40)37-9-3-5-11-39(37)41(42)23-35(36)21-33(34)19-31(32)17-29(30)15-27(28)13-25(26)7-1/h1-24H.
What are the key properties of decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene?
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene has a molecular weight of 528.65 g/mol, XLogP of 12.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene is sourced from PubChem (CID 90817842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).