4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine

C73H41N9 — CID 58282313

IUPAC4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine
SMILESc1ccc(-c2cccnc2-c2c3c(c(-c4ncccc4-c4ccccn4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ncncc3-c3ccccn3)c3cc4ccccc4cc3c2-c2ncncc2-c2ccccn2)cc1
InChIInChI=1S/C73H41N9/c1-2-16-42(17-3-1)45-22-14-34-79-70(45)66-46-20-6-7-21-47(46)67(71-48(23-15-35-80-71)57-24-8-11-31-76-57)63-50-28-30-52-61-51(29-27-49(60(50)61)62(63)66)64-65(52)69(73-56(39-75-41-82-73)59-26-10-13-33-78-59)54-37-44-19-5-4-18-43(44)36-53(54)68(64)72-55(38-74-40-81-72)58-25-9-12-32-77-58/h1-41H
InChIKeyRHEFKZALMYSZPC-UHFFFAOYSA-N
MW1044.19 g/mol
LogP17.49
Rot. Bonds8

About 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine

4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine (PubChem CID 58282313) has the molecular formula C73H41N9 and a molecular weight of 1044.19 g/mol. Its IUPAC name is 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine
PubChem CID58282313
Molecular FormulaC73H41N9
Molecular Weight1044.19 g/mol
Exact Mass1043.35
IUPAC Name4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine
SMILESc1ccc(-c2cccnc2-c2c3c(c(-c4ncccc4-c4ccccn4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ncncc3-c3ccccn3)c3cc4ccccc4cc3c2-c2ncncc2-c2ccccn2)cc1
InChIInChI=1S/C73H41N9/c1-2-16-42(17-3-1)45-22-14-34-79-70(45)66-46-20-6-7-21-47(46)67(71-48(23-15-35-80-71)57-24-8-11-31-76-57)63-50-28-30-52-61-51(29-27-49(60(50)61)62(63)66)64-65(52)69(73-56(39-75-41-82-73)59-26-10-13-33-78-59)54-37-44-19-5-4-18-43(44)36-53(54)68(64)72-55(38-74-40-81-72)58-25-9-12-32-77-58/h1-41H
InChIKeyRHEFKZALMYSZPC-UHFFFAOYSA-N
XLogP17.49
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.19
LogP ≤ 517.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine?
The IUPAC name of 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine (CID 58282313) is 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine is c1ccc(-c2cccnc2-c2c3c(c(-c4ncccc4-c4ccccn4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2c-4c(-c3ncncc3-c3ccccn3)c3cc4ccccc4cc3c2-c2ncncc2-c2ccccn2)cc1.
What is the InChIKey of 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine?
The InChIKey is RHEFKZALMYSZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H41N9/c1-2-16-42(17-3-1)45-22-14-34-79-70(45)66-46-20-6-7-21-47(46)67(71-48(23-15-35-80-71)57-24-8-11-31-76-57)63-50-28-30-52-61-51(29-27-49(60(50)61)62(63)66)64-65(52)69(73-56(39-75-41-82-73)59-26-10-13-33-78-59)54-37-44-19-5-4-18-43(44)36-53(54)68(64)72-55(38-74-40-81-72)58-25-9-12-32-77-58/h1-41H.
What are the key properties of 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine?
4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine has a molecular weight of 1044.19 g/mol, XLogP of 17.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[21-(3-phenyl-2-pyridinyl)-28-(3-pyridin-2-yl-2-pyridinyl)-14-(5-pyridin-2-ylpyrimidin-4-yl)-3-nonacyclo[17.13.2.02,15.04,13.06,11.016,33.020,29.022,27.030,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16(33),17,19(34),20,22,24,26,28,30-heptadecaenyl]-5-pyridin-2-ylpyrimidine is sourced from PubChem (CID 58282313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).