28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene

C55H37N3 — CID 118260515

IUPAC28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C55H37N3/c1-55(2)48-31-44-41-25-12-10-23-39(41)38-22-9-11-24-40(38)43(44)29-45(48)46-30-47-42-26-13-14-27-52(42)58(53(47)32-49(46)55)37-21-15-20-36(28-37)54-56-50(34-16-5-3-6-17-34)33-51(57-54)35-18-7-4-8-19-35/h3-33H,1-2H3
InChIKeyNDPNMNNUEAVKJM-UHFFFAOYSA-N
MW739.92 g/mol
LogP14.34
Rot. Bonds4

About 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene

28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene (PubChem CID 118260515) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene.

Molecular Properties

Compound Name28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene
PubChem CID118260515
Molecular FormulaC55H37N3
Molecular Weight739.92 g/mol
Exact Mass739.30
IUPAC Name28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene
SMILESCC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21
InChIInChI=1S/C55H37N3/c1-55(2)48-31-44-41-25-12-10-23-39(41)38-22-9-11-24-40(38)43(44)29-45(48)46-30-47-42-26-13-14-27-52(42)58(53(47)32-49(46)55)37-21-15-20-36(28-37)54-56-50(34-16-5-3-6-17-34)33-51(57-54)35-18-7-4-8-19-35/h3-33H,1-2H3
InChIKeyNDPNMNNUEAVKJM-UHFFFAOYSA-N
XLogP14.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene with MolForge

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Related Compounds

22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23,25,27,29-pentadecaene
CID 122470346
5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;5-[4-[2,6-bis[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 159514496
5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126630697
9-[3-(20,20-dimethyl-8-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 121480542
9-[3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]phenyl]carbazole
CID 67678509
7,7-dimethyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole;ethane
CID 142377951
5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 121465317
15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 121459494
15-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 121459489
5-[3-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 169014140
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole
CID 121337578
7,7-dimethyl-5-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole
CID 139567879

Frequently Asked Questions

What is the IUPAC name of 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene?
The IUPAC name of 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene (CID 118260515) is 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene.
What is the SMILES notation for 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene?
The canonical SMILES for 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21.
What is the InChIKey of 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene?
The InChIKey is NDPNMNNUEAVKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-55(2)48-31-44-41-25-12-10-23-39(41)38-22-9-11-24-40(38)43(44)29-45(48)46-30-47-42-26-13-14-27-52(42)58(53(47)32-49(46)55)37-21-15-20-36(28-37)54-56-50(34-16-5-3-6-17-34)33-51(57-54)35-18-7-4-8-19-35/h3-33H,1-2H3.
What are the key properties of 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene?
28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene has a molecular weight of 739.92 g/mol, XLogP of 14.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-32,32-dimethyl-28-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,22,24,26,29-pentadecaene is sourced from PubChem (CID 118260515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).