12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene

C54H44 — CID 123573107

About 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene

12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene (PubChem CID 123573107) has the molecular formula C54H44 and a molecular weight of 692.95 g/mol. Its IUPAC name is 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene.

Molecular Properties

• Compound Name: 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene
• PubChem CID: 123573107
• Molecular Formula: C54H44
• Molecular Weight: 692.95 g/mol
• Exact Mass: 692.34
• IUPAC Name: 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene
• SMILES: CC(C)(C)C1=CC2=C(CC1)c1cc3cc4c(cc3c3cccc2c13)C1=CC=C2C3=CC=C5c6cc(C(C)(C)C)ccc6C6=CC=C(C7=CC=C4C1C72)C3C65
• InChI: InChI=1S/C54H44/c1-53(2,3)28-10-12-30-34-14-15-35-37-16-19-39-43-22-27-23-47-31-13-11-29(54(4,5)6)25-45(31)33-9-7-8-32(48(33)47)42(27)26-46(43)41-21-18-38(51(37)52(39)41)36-17-20-40(44(30)24-28)49(34)50(35)36/h7-10,12,14-26,49-52H,11,13H2,1-6H3
• InChIKey: GBWDVHMISXZCRN-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 0.00 Ų
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.95
LogP ≤ 5	13.78
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 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene?

The IUPAC name of 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene (CID 123573107) is 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene.

What is the SMILES notation for 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene?

The canonical SMILES for 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene is CC(C)(C)C1=CC2=C(CC1)c1cc3cc4c(cc3c3cccc2c13)C1=CC=C2C3=CC=C5c6cc(C(C)(C)C)ccc6C6=CC=C(C7=CC=C4C1C72)C3C65.

What is the InChIKey of 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene?

The InChIKey is GBWDVHMISXZCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44/c1-53(2,3)28-10-12-30-34-14-15-35-37-16-19-39-43-22-27-23-47-31-13-11-29(54(4,5)6)25-45(31)33-9-7-8-32(48(33)47)42(27)26-46(43)41-21-18-38(51(37)52(39)41)36-17-20-40(44(30)24-28)49(34)50(35)36/h7-10,12,14-26,49-52H,11,13H2,1-6H3.

What are the key properties of 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene?

12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene has a molecular weight of 692.95 g/mol, XLogP of 13.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 12,32-ditert-butyltridecacyclo[22.17.2.225,28.15,9.02,20.04,18.010,15.021,42.026,38.027,35.029,34.039,43.016,46]hexatetraconta-1(41),2(20),3,5(46),6,8,10(15),11,16,18,21,23,25(45),28(44),29(34),30,32,35,37,39-icosaene is sourced from PubChem (CID 123573107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).