5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene

C41H21Ga2N3O2 — CID 163584427

About 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene

5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene (PubChem CID 163584427) has the molecular formula C41H21Ga2N3O2 and a molecular weight of 727.08 g/mol. Its IUPAC name is 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene.

Molecular Properties

• Compound Name: 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene
• PubChem CID: 163584427
• Molecular Formula: C41H21Ga2N3O2
• Molecular Weight: 727.08 g/mol
• Exact Mass: 725.01
• IUPAC Name: 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene
• SMILES: c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)[Ga]3c1cc3c(nc1O2)[Ga]1c2c(cccc2-n2c4ccccc4c4cccc1c42)O3
• InChI: InChI=1S/C41H21N3O2.2Ga/c1-5-19-37-33(15-1)34-16-2-6-20-38(34)43(37)28-11-9-13-30(25-28)45-32-23-24-41(42-27-32)46-31-14-10-12-29(26-31)44-39-21-7-3-17-35(39)36-18-4-8-22-40(36)44;;/h1-19,21,23H
• InChIKey: GKHGAYUTDGCHKF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 41.21 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.08
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene?

The IUPAC name of 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene (CID 163584427) is 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene.

What is the SMILES notation for 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene?

The canonical SMILES for 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene is c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)[Ga]3c1cc3c(nc1O2)[Ga]1c2c(cccc2-n2c4ccccc4c4cccc1c42)O3.

What is the InChIKey of 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene?

The InChIKey is GKHGAYUTDGCHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H21N3O2.2Ga/c1-5-19-37-33(15-1)34-16-2-6-20-38(34)43(37)28-11-9-13-30(25-28)45-32-23-24-41(42-27-32)46-31-14-10-12-29(26-31)44-39-21-7-3-17-35(39)36-18-4-8-22-40(36)44;;/h1-19,21,23H;;.

What are the key properties of 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene?

5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene has a molecular weight of 727.08 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,27-dioxa-3,11,33-triaza-1,23-digallatridecacyclo[26.16.1.16,10.111,18.133,40.02,26.04,24.012,17.032,45.034,39.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),12,14,16,18(47),19,21,25,28,30,32(45),34,36,38,40(46),41,43-henicosaene is sourced from PubChem (CID 163584427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).