dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene

C46H24 — CID 163204370

About dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene

dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene (PubChem CID 163204370) has the molecular formula C46H24 and a molecular weight of 576.70 g/mol. Its IUPAC name is dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene.

Molecular Properties

• Compound Name: dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
• PubChem CID: 163204370
• Molecular Formula: C46H24
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.19
• IUPAC Name: dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
• SMILES: c1ccc2c(c1)cc1c3c(cccc32)-c2cc3c(ccc4c5cc6c(cc5ccc34)-c3cccc4c3c-6cc3ccccc34)cc2-1
• InChI: InChI=1S/C46H24/c1-3-9-29-25(7-1)21-43-40-20-28-16-18-32-31(37(28)23-41(40)36-14-6-12-34(29)46(36)43)17-15-27-19-39-35-13-5-11-33-30-10-4-2-8-26(30)22-44(45(33)35)42(39)24-38(27)32/h1-24H
• InChIKey: KZQCTNJSWLJPFS-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 0.00 Ų
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene?

The IUPAC name of dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene (CID 163204370) is dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene.

What is the SMILES notation for dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene?

The canonical SMILES for dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene is c1ccc2c(c1)cc1c3c(cccc32)-c2cc3c(ccc4c5cc6c(cc5ccc34)-c3cccc4c3c-6cc3ccccc34)cc2-1.

What is the InChIKey of dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene?

The InChIKey is KZQCTNJSWLJPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24/c1-3-9-29-25(7-1)21-43-40-20-28-16-18-32-31(37(28)23-41(40)36-14-6-12-34(29)46(36)43)17-15-27-19-39-35-13-5-11-33-30-10-4-2-8-26(30)22-44(45(33)35)42(39)24-38(27)32/h1-24H.

What are the key properties of dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene?

dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene has a molecular weight of 576.70 g/mol, XLogP of 13.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene is sourced from PubChem (CID 163204370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).