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

C52H32N6 — CID 90249133

IUPAC22-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6cccc7ccc8cc9c(c%10ccccc%10n9-c9ccccn9)c5c8c76)c4)c3)n2)cc1
InChIInChI=1S/C52H32N6/c1-3-14-34(15-4-1)50-54-51(35-16-5-2-6-17-35)56-52(55-50)39-21-11-19-36(30-39)37-20-12-22-40(31-37)57-43-25-13-18-33-27-28-38-32-44-48(49(57)47(38)46(33)43)41-23-7-8-24-42(41)58(44)45-26-9-10-29-53-45/h1-32H
InChIKeyPHTQCBHOMADRDU-UHFFFAOYSA-N
MW740.87 g/mol
LogP12.72
Rot. Bonds6

About 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

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 (PubChem CID 90249133) has the molecular formula C52H32N6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-[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
PubChem CID90249133
Molecular FormulaC52H32N6
Molecular Weight740.87 g/mol
Exact Mass740.27
IUPAC Name22-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6cccc7ccc8cc9c(c%10ccccc%10n9-c9ccccn9)c5c8c76)c4)c3)n2)cc1
InChIInChI=1S/C52H32N6/c1-3-14-34(15-4-1)50-54-51(35-16-5-2-6-17-35)56-52(55-50)39-21-11-19-36(30-39)37-20-12-22-40(31-37)57-43-25-13-18-33-27-28-38-32-44-48(49(57)47(38)46(33)43)41-23-7-8-24-42(41)58(44)45-26-9-10-29-53-45/h1-32H
InChIKeyPHTQCBHOMADRDU-UHFFFAOYSA-N
XLogP12.72
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-24-pyridin-2-yl-5,15,24-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
CID 118301337
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-pyridin-2-yl-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 166563611
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139496723
8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90249770
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
12-(3-phenylphenyl)-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 134507233
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-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 169037238
9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-14-(3-phenylphenyl)-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 156554565
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
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-[3-(4-phenylphenyl)phenyl]-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 122598828
12-phenyl-7-(3-phenylphenyl)-5-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[3,2-a]carbazole
CID 164799980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-n5c6cccc7ccc8cc9c(c%10ccccc%10n9-c9ccccn9)c5c8c76)c4)c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is PHTQCBHOMADRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6/c1-3-14-34(15-4-1)50-54-51(35-16-5-2-6-17-35)56-52(55-50)39-21-11-19-36(30-39)37-20-12-22-40(31-37)57-43-25-13-18-33-27-28-38-32-44-48(49(57)47(38)46(33)43)41-23-7-8-24-42(41)58(44)45-26-9-10-29-53-45/h1-32H.
What are the key properties of 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?
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 has a molecular weight of 740.87 g/mol, XLogP of 12.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90249133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).