41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one

C42H22N4O2 — CID 146510595

About 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one

41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one (PubChem CID 146510595) has the molecular formula C42H22N4O2 and a molecular weight of 614.66 g/mol. Its IUPAC name is 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one.

Molecular Properties

• Compound Name: 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one
• PubChem CID: 146510595
• Molecular Formula: C42H22N4O2
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.17
• IUPAC Name: 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one
• SMILES: O=c1c2ccc3c4c(ccc(c42)c2nc4c5ccccc5c5ccccc5c4n12)C(O)n1c-3nc2c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C42H22N4O2/c47-41-31-20-18-30-34-32(42(48)46-38-28-16-8-4-12-24(28)22-10-2-6-14-26(22)36(38)44-40(30)46)19-17-29(33(31)34)39-43-35-25-13-5-1-9-21(25)23-11-3-7-15-27(23)37(35)45(39)41/h1-20,41,47H
• InChIKey: LVSBRNJPPBVTQF-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 72.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one?

The IUPAC name of 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one (CID 146510595) is 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one.

What is the SMILES notation for 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one?

The canonical SMILES for 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one is O=c1c2ccc3c4c(ccc(c42)c2nc4c5ccccc5c5ccccc5c4n12)C(O)n1c-3nc2c3ccccc3c3ccccc3c21.

What is the InChIKey of 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one?

The InChIKey is LVSBRNJPPBVTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N4O2/c47-41-31-20-18-30-34-32(42(48)46-38-28-16-8-4-12-24(28)22-10-2-6-14-26(22)36(38)44-40(30)46)19-17-29(33(31)34)39-43-35-25-13-5-1-9-21(25)23-11-3-7-15-27(23)37(35)45(39)41/h1-20,41,47H.

What are the key properties of 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one?

41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one has a molecular weight of 614.66 g/mol, XLogP of 9.07, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 41-hydroxy-3,18,25,40-tetrazadodecacyclo[21.21.2.02,18.04,17.05,10.011,16.020,45.024,40.026,39.027,32.033,38.042,46]hexatetraconta-1(44),2,4(17),5,7,9,11,13,15,20(45),21,23(46),24,26(39),27,29,31,33,35,37,42-henicosaen-19-one is sourced from PubChem (CID 146510595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).