7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione

C46H22N4O2 — CID 130342397

About 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione

7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione (PubChem CID 130342397) has the molecular formula C46H22N4O2 and a molecular weight of 662.71 g/mol. Its IUPAC name is 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione.

Molecular Properties

• Compound Name: 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione
• PubChem CID: 130342397
• Molecular Formula: C46H22N4O2
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.17
• IUPAC Name: 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione
• SMILES: O=c1c2ccc3c4ccc5c6ccc7c(=O)n8c9ccccc9nc8c8ccc(c9ccc(c%10ccc(c2c3%10)c2nc3c(n12)C=CCC3)c4c59)c6c78
• InChI: InChI=1S/C46H22N4O2/c51-45-31-19-15-27-23-11-12-24-28-16-20-32-42-30(44-48-34-6-2-4-8-36(34)50(44)46(32)52)18-14-26(40(28)42)22-10-9-21(37(23)38(22)24)25-13-17-29(41(31)39(25)27)43-47-33-5-1-3-7-35(33)49(43)45/h1,3-5,7-20H,2,6H2
• InChIKey: QAHMFBWDSJGTOL-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione?

The IUPAC name of 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione (CID 130342397) is 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione.

What is the SMILES notation for 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione?

The canonical SMILES for 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione is O=c1c2ccc3c4ccc5c6ccc7c(=O)n8c9ccccc9nc8c8ccc(c9ccc(c%10ccc(c2c3%10)c2nc3c(n12)C=CCC3)c4c59)c6c78.

What is the InChIKey of 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione?

The InChIKey is QAHMFBWDSJGTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22N4O2/c51-45-31-19-15-27-23-11-12-24-28-16-20-32-42-30(44-48-34-6-2-4-8-36(34)50(44)46(32)52)18-14-26(40(28)42)22-10-9-21(37(23)38(22)24)25-13-17-29(41(31)39(25)27)43-47-33-5-1-3-7-35(33)49(43)45/h1,3-5,7-20H,2,6H2.

What are the key properties of 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione?

7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione has a molecular weight of 662.71 g/mol, XLogP of 9.94, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,14,29,36-tetrazatetradecacyclo[21.21.2.22,5.224,27.03,19.04,16.06,14.08,13.020,45.025,41.026,38.029,37.030,35.042,46]pentaconta-1(45),2,4,6,8,10,12,16,18,20,22,24(48),25(41),26(38),27(47),30(35),31,36,39,42(46),43,49-docosaene-15,28-dione is sourced from PubChem (CID 130342397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).