19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene

C42H22BNOS2 — CID 174016630

About 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene

19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene (PubChem CID 174016630) has the molecular formula C42H22BNOS2 and a molecular weight of 631.59 g/mol. Its IUPAC name is 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene.

Molecular Properties

• Compound Name: 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene
• PubChem CID: 174016630
• Molecular Formula: C42H22BNOS2
• Molecular Weight: 631.59 g/mol
• Exact Mass: 631.12
• IUPAC Name: 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene
• SMILES: c1cc2c3c(c1)-c1sc4ccccc4c1CC3c1cc3c(oc4ccccc43)c3c1B2n1c2c-3cccc2c2sc3ccccc3c21
• InChI: InChI=1S/C42H22BNOS2/c1-4-16-32-21(9-1)29-20-28-27-19-30-22-10-2-5-17-33(22)46-41(30)25-13-8-15-31(35(25)27)43-37(28)36(40(29)45-32)24-12-7-14-26-38(24)44(43)39-23-11-3-6-18-34(23)47-42(26)39/h1-18,20,27H,19H2
• InChIKey: ZUOWMESKNFQUBO-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 18.07 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.59
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene?

The IUPAC name of 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene (CID 174016630) is 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene.

What is the SMILES notation for 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene?

The canonical SMILES for 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene is c1cc2c3c(c1)-c1sc4ccccc4c1CC3c1cc3c(oc4ccccc43)c3c1B2n1c2c-3cccc2c2sc3ccccc3c21.

What is the InChIKey of 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene?

The InChIKey is ZUOWMESKNFQUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22BNOS2/c1-4-16-32-21(9-1)29-20-28-27-19-30-22-10-2-5-17-33(22)46-41(30)25-13-8-15-31(35(25)27)43-37(28)36(40(29)45-32)24-12-7-14-26-38(24)44(43)39-23-11-3-6-18-34(23)47-42(26)39/h1-18,20,27H,19H2.

What are the key properties of 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene?

19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene has a molecular weight of 631.59 g/mol, XLogP of 10.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-oxa-10,38-dithia-2-aza-1-boratridecacyclo[26.16.1.12,12.129,40.03,11.04,9.017,45.018,26.020,25.031,39.032,37.016,47.044,46]heptatetraconta-3(11),4,6,8,12(47),13,15,17,20,22,24,26,28(45),31(39),32,34,36,40,42,44(46)-icosaene is sourced from PubChem (CID 174016630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).