9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene

C58H34N4S — CID 130398103

About 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene

9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene (PubChem CID 130398103) has the molecular formula C58H34N4S and a molecular weight of 819.00 g/mol. Its IUPAC name is 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene.

Molecular Properties

• Compound Name: 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene
• PubChem CID: 130398103
• Molecular Formula: C58H34N4S
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.25
• IUPAC Name: 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4c3ccccc3c3c2c2ccccc2n3-c2nc(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C58H34N4S/c1-2-20-37(21-3-1)61-50-30-12-10-24-42(50)46-32-47-53(34-52(46)61)63-57-54(47)43-25-8-9-26-44(43)56-55(57)45-27-11-13-31-51(45)62(56)58-59-48(40-28-14-18-35-16-4-6-22-38(35)40)33-49(60-58)41-29-15-19-36-17-5-7-23-39(36)41/h1-34H
• InChIKey: QJEZNASGBMDXFQ-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene?

The IUPAC name of 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene (CID 130398103) is 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene.

What is the SMILES notation for 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene?

The canonical SMILES for 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2c4c3ccccc3c3c2c2ccccc2n3-c2nc(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)n2)cc1.

What is the InChIKey of 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene?

The InChIKey is QJEZNASGBMDXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S/c1-2-20-37(21-3-1)61-50-30-12-10-24-42(50)46-32-47-53(34-52(46)61)63-57-54(47)43-25-8-9-26-44(43)56-55(57)45-27-11-13-31-51(45)62(56)58-59-48(40-28-14-18-35-16-4-6-22-38(35)40)33-49(60-58)41-29-15-19-36-17-5-7-23-39(36)41/h1-34H.

What are the key properties of 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene?

9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene has a molecular weight of 819.00 g/mol, XLogP of 15.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-27-phenyl-31-thia-9,27-diazaoctacyclo[15.14.0.02,10.03,8.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),3,5,7,11,13,15,18(30),19,21,23,25,28-tetradecaene is sourced from PubChem (CID 130398103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).