undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene

C49H30 — CID 159424706

About undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene

undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene (PubChem CID 159424706) has the molecular formula C49H30 and a molecular weight of 618.78 g/mol. Its IUPAC name is undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene.

Molecular Properties

• Compound Name: undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene
• PubChem CID: 159424706
• Molecular Formula: C49H30
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.23
• IUPAC Name: undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene
• SMILES: c1cc2cc(c1)c1cccc(c1)c1ccc3c4ccccc4c4ccc(cc4c3c1)c1ccc3c(c1)c1cc(ccc1C3)c1cccc2c1
• InChI: InChI=1S/C49H30/c1-2-13-43-42(12-1)44-20-18-38-28-48(44)49-29-39(19-21-45(43)49)37-15-17-41-25-40-16-14-36(26-46(40)47(41)27-37)34-10-4-8-32(23-34)30-6-3-7-31(22-30)33-9-5-11-35(38)24-33/h1-24,26-29H,25H2
• InChIKey: GXMFZQSHDXIQKJ-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 0.00 Ų
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	13.66
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 undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene?

The IUPAC name of undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene (CID 159424706) is undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene.

What is the SMILES notation for undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene?

The canonical SMILES for undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene is c1cc2cc(c1)c1cccc(c1)c1ccc3c4ccccc4c4ccc(cc4c3c1)c1ccc3c(c1)c1cc(ccc1C3)c1cccc2c1.

What is the InChIKey of undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene?

The InChIKey is GXMFZQSHDXIQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30/c1-2-13-43-42(12-1)44-20-18-38-28-48(44)49-29-39(19-21-45(43)49)37-15-17-41-25-40-16-14-36(26-46(40)47(41)27-37)34-10-4-8-32(23-34)30-6-3-7-31(22-30)33-9-5-11-35(38)24-33/h1-24,26-29H,25H2.

What are the key properties of undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene?

undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene has a molecular weight of 618.78 g/mol, XLogP of 13.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene is sourced from PubChem (CID 159424706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).