52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene

C100H68N10 — CID 139524766

About 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene

52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene (PubChem CID 139524766) has the molecular formula C100H68N10 and a molecular weight of 1409.71 g/mol. Its IUPAC name is 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene.

Molecular Properties

• Compound Name: 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene
• PubChem CID: 139524766
• Molecular Formula: C100H68N10
• Molecular Weight: 1409.71 g/mol
• Exact Mass: 1408.56
• IUPAC Name: 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene
• SMILES: Cc1cn2ccc3cc(-c4ccccc4-c4cc5cc(c4)-c4cccc(c4-c4ccc(-c6ncccn6)cc4)-c4cc(cc(-c6ccccc6-c6ccc7c(ccn8cc(C)nc78)c6)c4)-c4ccccc4-c4ccc6c(c4)C=CN4C6=N/C(=C6\N=C7c8ccc(cc8C=CN7C6C)-c6ccccc6-5)C4C)ccc3c2n1
• InChI: InChI=1S/C100H68N10/c1-59-57-107-43-37-69-47-65(29-33-89(69)97(107)103-59)79-15-5-9-19-83(79)73-51-75-55-77(53-73)87-23-13-24-88(93(87)63-25-27-64(28-26-63)96-101-41-14-42-102-96)78-54-74(84-20-10-6-16-80(84)66-30-34-90-70(48-66)38-44-108-58-60(2)104-98(90)108)52-76(56-78)86-22-12-8-18-82(86)68-32-36-92-72(50-68)40-46-110-62(4)95(106-100(92)110)94-61(3)109-45-39-71-49-67(31-35-91(71)99(109)105-94)81-17-7-11-21-85(75)81/h5-58,61-62H,1-4H3/b95-94-
• InChIKey: SAHPMMIPFIYCFM-UPHCEAIHSA-N
• XLogP: 23.79
• TPSA: 91.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.71
LogP ≤ 5	23.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene?

The IUPAC name of 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene (CID 139524766) is 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene.

What is the SMILES notation for 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene?

The canonical SMILES for 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene is Cc1cn2ccc3cc(-c4ccccc4-c4cc5cc(c4)-c4cccc(c4-c4ccc(-c6ncccn6)cc4)-c4cc(cc(-c6ccccc6-c6ccc7c(ccn8cc(C)nc78)c6)c4)-c4ccccc4-c4ccc6c(c4)C=CN4C6=N/C(=C6\N=C7c8ccc(cc8C=CN7C6C)-c6ccccc6-5)C4C)ccc3c2n1.

What is the InChIKey of 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene?

The InChIKey is SAHPMMIPFIYCFM-UPHCEAIHSA-N. The full InChI is InChI=1S/C100H68N10/c1-59-57-107-43-37-69-47-65(29-33-89(69)97(107)103-59)79-15-5-9-19-83(79)73-51-75-55-77(53-73)87-23-13-24-88(93(87)63-25-27-64(28-26-63)96-101-41-14-42-102-96)78-54-74(84-20-10-6-16-80(84)66-30-34-90-70(48-66)38-44-108-58-60(2)104-98(90)108)52-76(56-78)86-22-12-8-18-82(86)68-32-36-92-72(50-68)40-46-110-62(4)95(106-100(92)110)94-61(3)109-45-39-71-49-67(31-35-91(71)99(109)105-94)81-17-7-11-21-85(75)81/h5-58,61-62H,1-4H3/b95-94-.

What are the key properties of 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene?

52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene has a molecular weight of 1409.71 g/mol, XLogP of 23.79, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 52,53-dimethyl-9,48-bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)phenyl]-56-(4-pyrimidin-2-ylphenyl)-25,27,30,32-tetrazadodecacyclo[44.3.1.12,6.17,11.118,22.125,28.129,32.135,39.012,17.021,26.031,36.040,45]hexapentaconta-1(49),2(56),3,5,7,9,11(55),12,14,16,18(54),19,21,23,26,28,30,33,35,37,39(51),40,42,44,46(50),47-hexacosaene is sourced from PubChem (CID 139524766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).