31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene

C51H30N4 — CID 147573795

IUPAC31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c5c5c7c(cc8ccccc8c7c7ccccc7c54)-c4ccccc4-6)c3)n2)cc1
InChIInChI=1S/C51H30N4/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)34-20-13-21-35(29-34)55-43-28-14-27-39-37-23-9-10-24-38(37)42-30-33-19-7-8-22-36(33)44-40-25-11-12-26-41(40)48(55)47(45(39)43)46(42)44/h1-30H
InChIKeyFVBGNOVGVOBYQN-UHFFFAOYSA-N
MW698.83 g/mol
LogP13.08
Rot. Bonds4

About 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene

31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene (PubChem CID 147573795) has the molecular formula C51H30N4 and a molecular weight of 698.83 g/mol. Its IUPAC name is 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene.

Molecular Properties

Compound Name31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
PubChem CID147573795
Molecular FormulaC51H30N4
Molecular Weight698.83 g/mol
Exact Mass698.25
IUPAC Name31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c5c5c7c(cc8ccccc8c7c7ccccc7c54)-c4ccccc4-6)c3)n2)cc1
InChIInChI=1S/C51H30N4/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)34-20-13-21-35(29-34)55-43-28-14-27-39-37-23-9-10-24-38(37)42-30-33-19-7-8-22-36(33)44-40-25-11-12-26-41(40)48(55)47(45(39)43)46(42)44/h1-30H
InChIKeyFVBGNOVGVOBYQN-UHFFFAOYSA-N
XLogP13.08
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene with MolForge

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Related Compounds

31-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
CID 147083905
31-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
CID 160779909
23-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 146321372
27-[3-(2-phenylphenyl)phenyl]-27-azaheptacyclo[12.11.1.13,25.02,7.08,13.018,26.019,24]heptacosa-1(25),2(7),3,5,8,10,12,14,16,18(26),19,21,23-tridecaene
CID 146334640
31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
CID 155009869
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaene
CID 162770195
27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene
CID 155429721
11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 170109345
7-[3-(4-fluoranthen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 170109568
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 169037201
6-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-11-phenylbenzo[a]carbazole
CID 174274925
5-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 169014315

Frequently Asked Questions

What is the IUPAC name of 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?
The IUPAC name of 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene (CID 147573795) is 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene.
What is the SMILES notation for 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?
The canonical SMILES for 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c5c5c7c(cc8ccccc8c7c7ccccc7c54)-c4ccccc4-6)c3)n2)cc1.
What is the InChIKey of 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?
The InChIKey is FVBGNOVGVOBYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4/c1-3-15-31(16-4-1)49-52-50(32-17-5-2-6-18-32)54-51(53-49)34-20-13-21-35(29-34)55-43-28-14-27-39-37-23-9-10-24-38(37)42-30-33-19-7-8-22-36(33)44-40-25-11-12-26-41(40)48(55)47(45(39)43)46(42)44/h1-30H.
What are the key properties of 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?
31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene has a molecular weight of 698.83 g/mol, XLogP of 13.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 31-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene is sourced from PubChem (CID 147573795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).