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

C51H30N4 — CID 147083905

IUPAC31-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c5c5c7c(cc8ccccc8c7c7ccccc7c54)-c4ccccc4-6)cc3)n2)cc1
InChIInChI=1S/C51H30N4/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)33-26-28-35(29-27-33)55-43-25-13-24-39-37-20-9-10-21-38(37)42-30-34-18-7-8-19-36(34)44-40-22-11-12-23-41(40)48(55)47(45(39)43)46(42)44/h1-30H
InChIKeyBHLRCPVMCFBDTQ-UHFFFAOYSA-N
MW698.83 g/mol
LogP13.08
Rot. Bonds4

About 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

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 (PubChem CID 147083905) has the molecular formula C51H30N4 and a molecular weight of 698.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name31-[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
PubChem CID147083905
Molecular FormulaC51H30N4
Molecular Weight698.83 g/mol
Exact Mass698.25
IUPAC Name31-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c5c5c7c(cc8ccccc8c7c7ccccc7c54)-c4ccccc4-6)cc3)n2)cc1
InChIInChI=1S/C51H30N4/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)33-26-28-35(29-27-33)55-43-25-13-24-39-37-20-9-10-21-38(37)42-30-34-18-7-8-19-36(34)44-40-22-11-12-23-41(40)48(55)47(45(39)43)46(42)44/h1-30H
InChIKeyBHLRCPVMCFBDTQ-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-[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 with MolForge

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Related Compounds

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
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
17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
CID 134398671
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
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 118301005
6-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-11-phenylbenzo[a]carbazole
CID 174274925
9-[4-(4-fluoranthen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 170109684
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-phenylcarbazole
CID 146491445
2-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-5,12-diphenylindolo[3,2-c]carbazole
CID 134598075
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398598
9-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913948
1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 139342063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cccc6c5c5c7c(cc8ccccc8c7c7ccccc7c54)-c4ccccc4-6)cc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is BHLRCPVMCFBDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4/c1-3-14-31(15-4-1)49-52-50(32-16-5-2-6-17-32)54-51(53-49)33-26-28-35(29-27-33)55-43-25-13-24-39-37-20-9-10-21-38(37)42-30-34-18-7-8-19-36(34)44-40-22-11-12-23-41(40)48(55)47(45(39)43)46(42)44/h1-30H.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 147083905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).