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

C51H30N4 — CID 134398671

IUPAC17-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6c7c(cccc7c5c5c7ccccc7c7ccccc7c54)-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)33-26-28-34(29-27-33)55-44-30-43-38-21-8-7-19-36(38)39-24-13-25-42(45(39)43)46(44)47-40-22-11-9-18-35(40)37-20-10-12-23-41(37)48(47)55/h1-30H
InChIKeyIRHRSQKRNIXIFO-UHFFFAOYSA-N
MW698.83 g/mol
LogP13.08
Rot. Bonds4

About 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

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 (PubChem CID 134398671) has the molecular formula C51H30N4 and a molecular weight of 698.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[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
PubChem CID134398671
Molecular FormulaC51H30N4
Molecular Weight698.83 g/mol
Exact Mass698.25
IUPAC Name17-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6c7c(cccc7c5c5c7ccccc7c7ccccc7c54)-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)33-26-28-34(29-27-33)55-44-30-43-38-21-8-7-19-36(38)39-24-13-25-42(45(39)43)46(44)47-40-22-11-9-18-35(40)37-20-10-12-23-41(37)48(47)55/h1-30H
InChIKeyIRHRSQKRNIXIFO-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 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 with MolForge

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Related Compounds

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
17-(3,5-diphenylphenyl)-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 134398475
17-(4-fluorophenyl)-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 134398479
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
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
16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-azaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
CID 166849348
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,26-diphenyl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 160587571
13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398888
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-phenylcarbazole
CID 146491445
9-[4-(4-phenylquinazolin-2-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene
CID 118301183
15-(4-phenylphenyl)-10-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166012
17-dibenzofuran-2-yl-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 134398485

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6c7c(cccc7c5c5c7ccccc7c7ccccc7c54)-c4ccccc4-6)cc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is IRHRSQKRNIXIFO-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)33-26-28-34(29-27-33)55-44-30-43-38-21-8-7-19-36(38)39-24-13-25-42(45(39)43)46(44)47-40-22-11-9-18-35(40)37-20-10-12-23-41(37)48(47)55/h1-30H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 134398671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).