22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene

C58H36N6 — CID 139337031

IUPAC22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc(-c6ccccn6)cc6c5c5c7c(c(-c8ccccc8)n(-c8ccccc8)c7ccc54)-c4ccccc4-6)c3)n2)cc1
InChIInChI=1S/C58H36N6/c1-5-18-37(19-6-1)55-52-45-29-14-13-28-44(45)46-35-41(47-30-15-16-33-59-47)36-50-51(46)53-48(31-32-49(54(52)53)64(55)42-25-11-4-12-26-42)63(50)43-27-17-24-40(34-43)58-61-56(38-20-7-2-8-21-38)60-57(62-58)39-22-9-3-10-23-39/h1-36H
InChIKeyZHDPTJLBXSRGEW-UHFFFAOYSA-N
MW816.97 g/mol
LogP14.29
Rot. Bonds7

About 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene

22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene (PubChem CID 139337031) has the molecular formula C58H36N6 and a molecular weight of 816.97 g/mol. Its IUPAC name is 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene.

Molecular Properties

Compound Name22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene
PubChem CID139337031
Molecular FormulaC58H36N6
Molecular Weight816.97 g/mol
Exact Mass816.30
IUPAC Name22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc(-c6ccccn6)cc6c5c5c7c(c(-c8ccccc8)n(-c8ccccc8)c7ccc54)-c4ccccc4-6)c3)n2)cc1
InChIInChI=1S/C58H36N6/c1-5-18-37(19-6-1)55-52-45-29-14-13-28-44(45)46-35-41(47-30-15-16-33-59-47)36-50-51(46)53-48(31-32-49(54(52)53)64(55)42-25-11-4-12-26-42)63(50)43-27-17-24-40(34-43)58-61-56(38-20-7-2-8-21-38)60-57(62-58)39-22-9-3-10-23-39/h1-36H
InChIKeyZHDPTJLBXSRGEW-UHFFFAOYSA-N
XLogP14.29
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.97
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene with MolForge

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Related Compounds

16-(4,6-diphenylpyrimidin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene;15-phenyl-16-pyrimidin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
CID 158993531
16-(3-phenylphenyl)-15-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
CID 139497770
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
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
3,9-diphenyl-6-[4-[9-(4-pyridin-2-ylphenyl)carbazol-4-yl]carbazol-9-yl]carbazole;3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]carbazol-9-yl]-6,9-diphenylcarbazole
CID 158224384
8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-5-phenylpyrido[3,2-b]indole;8-[9-(2,6-dipyridin-2-yl-4-pyridinyl)carbazol-4-yl]-5-phenylpyrido[3,2-b]indole
CID 161498366
2,4,9-triphenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 171437944
23-[3-(4,6-diphenylpyrimidin-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 164764696
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
9,14-bis(3-pyridin-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118504672
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;23-[4-(4-phenylphenyl)quinazolin-2-yl]-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;23-[3-(5-phenyl-2-pyridinyl)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 161070542
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-26-phenyl-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;25-phenyl-26-[3-(2-phenylphenyl)phenyl]-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;25-phenyl-26-[3-(4-phenylphenyl)phenyl]-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 163757057

Frequently Asked Questions

What is the IUPAC name of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene?
The IUPAC name of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene (CID 139337031) is 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene.
What is the SMILES notation for 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene?
The canonical SMILES for 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc(-c6ccccn6)cc6c5c5c7c(c(-c8ccccc8)n(-c8ccccc8)c7ccc54)-c4ccccc4-6)c3)n2)cc1.
What is the InChIKey of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene?
The InChIKey is ZHDPTJLBXSRGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6/c1-5-18-37(19-6-1)55-52-45-29-14-13-28-44(45)46-35-41(47-30-15-16-33-59-47)36-50-51(46)53-48(31-32-49(54(52)53)64(55)42-25-11-4-12-26-42)63(50)43-27-17-24-40(34-43)58-61-56(38-20-7-2-8-21-38)60-57(62-58)39-22-9-3-10-23-39/h1-36H.
What are the key properties of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene?
22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene has a molecular weight of 816.97 g/mol, XLogP of 14.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,16-diphenyl-5-pyridin-2-yl-16,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene is sourced from PubChem (CID 139337031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).