22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene

C46H28N6 — CID 90249240

IUPAC22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccnc(-n4c5cccc6ccc7cc8c9ccccc9n(-c9ccccc9)c8c4c7c65)c3)n2)cc1
InChIInChI=1S/C46H28N6/c1-4-13-30(14-5-1)44-48-45(31-15-6-2-7-16-31)50-46(49-44)33-25-26-47-39(28-33)52-38-22-12-17-29-23-24-32-27-36-35-20-10-11-21-37(35)51(34-18-8-3-9-19-34)42(36)43(52)41(32)40(29)38/h1-28H
InChIKeyXLVBYLRCEZKUKI-UHFFFAOYSA-N
MW664.77 g/mol
LogP11.05
Rot. Bonds5

About 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene

22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene (PubChem CID 90249240) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene.

Molecular Properties

Compound Name22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
PubChem CID90249240
Molecular FormulaC46H28N6
Molecular Weight664.77 g/mol
Exact Mass664.24
IUPAC Name22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccnc(-n4c5cccc6ccc7cc8c9ccccc9n(-c9ccccc9)c8c4c7c65)c3)n2)cc1
InChIInChI=1S/C46H28N6/c1-4-13-30(14-5-1)44-48-45(31-15-6-2-7-16-31)50-46(49-44)33-25-26-47-39(28-33)52-38-22-12-17-29-23-24-32-27-36-35-20-10-11-21-37(35)51(34-18-8-3-9-19-34)42(36)43(52)41(32)40(29)38/h1-28H
InChIKeyXLVBYLRCEZKUKI-UHFFFAOYSA-N
XLogP11.05
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene with MolForge

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Related Compounds

22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-pyridin-2-yl-9,22-diazahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 90249133
22-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-3-pyridin-2-yl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene
CID 90249243
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-9-yl]-9-phenylcarbazole
CID 121475615
5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene
CID 144868938
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165871
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,10-diphenylindolo[3,2-b]indole
CID 90296192
11-phenyl-12-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 169014169
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[c]carbazole
CID 155473781
5,11-diphenyl-12-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 170255259
11-[3-(4-benzo[c]phenanthren-5-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 170109345
22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene
CID 90135859
12-[3-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449206

Frequently Asked Questions

What is the IUPAC name of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?
The IUPAC name of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene (CID 90249240) is 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene.
What is the SMILES notation for 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?
The canonical SMILES for 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccnc(-n4c5cccc6ccc7cc8c9ccccc9n(-c9ccccc9)c8c4c7c65)c3)n2)cc1.
What is the InChIKey of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?
The InChIKey is XLVBYLRCEZKUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6/c1-4-13-30(14-5-1)44-48-45(31-15-6-2-7-16-31)50-46(49-44)33-25-26-47-39(28-33)52-38-22-12-17-29-23-24-32-27-36-35-20-10-11-21-37(35)51(34-18-8-3-9-19-34)42(36)43(52)41(32)40(29)38/h1-28H.
What are the key properties of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene?
22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene has a molecular weight of 664.77 g/mol, XLogP of 11.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-3-phenyl-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,13,15(20),16,18-decaene is sourced from PubChem (CID 90249240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).