12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene

C52H30N10 — CID 130450199

About 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene

12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene (PubChem CID 130450199) has the molecular formula C52H30N10 and a molecular weight of 794.88 g/mol. Its IUPAC name is 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene.

Molecular Properties

• Compound Name: 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene
• PubChem CID: 130450199
• Molecular Formula: C52H30N10
• Molecular Weight: 794.88 g/mol
• Exact Mass: 794.27
• IUPAC Name: 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene
• SMILES: c1ccc2c(c1)nc1n(-c3ccc4c(c3)nc3c5ccccc5n5c6ccc(-n7c8ccccc8n8c9ccccc9nc78)cc6nc5c5ccccc5n43)c3ccccc3n21
• InChI: InChI=1S/C52H30N10/c1-5-17-39-33(13-1)49-53-37-29-31(57-45-21-9-11-23-47(45)61-41-19-7-3-15-35(41)55-51(57)61)26-28-44(37)60(49)40-18-6-2-14-34(40)50-54-38-30-32(25-27-43(38)59(39)50)58-46-22-10-12-24-48(46)62-42-20-8-4-16-36(42)56-52(58)62/h1-30H
• InChIKey: FNXXOVSGVSPFAK-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 79.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.88
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene?

The IUPAC name of 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene (CID 130450199) is 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene.

What is the SMILES notation for 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene?

The canonical SMILES for 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene is c1ccc2c(c1)nc1n(-c3ccc4c(c3)nc3c5ccccc5n5c6ccc(-n7c8ccccc8n8c9ccccc9nc78)cc6nc5c5ccccc5n43)c3ccccc3n21.

What is the InChIKey of 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene?

The InChIKey is FNXXOVSGVSPFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N10/c1-5-17-39-33(13-1)49-53-37-29-31(57-45-21-9-11-23-47(45)61-41-19-7-3-15-35(41)55-51(57)61)26-28-44(37)60(49)40-18-6-2-14-34(40)50-54-38-30-32(25-27-43(38)59(39)50)58-46-22-10-12-24-48(46)62-42-20-8-4-16-36(42)56-52(58)62/h1-30H.

What are the key properties of 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene?

12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene has a molecular weight of 794.88 g/mol, XLogP of 11.65, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene is sourced from PubChem (CID 130450199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).