9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene

C41H25N5 — CID 90184104

IUPAC9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6ccn7c8ccccc8c(cc54)c67)c3)n2)cc1
InChIInChI=1S/C41H25N5/c1-3-12-26(13-4-1)39-42-40(27-14-5-2-6-15-27)44-41(43-39)28-16-11-17-29(24-28)46-35-21-10-8-19-31(35)37-32-22-23-45-34-20-9-7-18-30(34)33(38(32)45)25-36(37)46/h1-25H
InChIKeyHZHSWMKTTYJJGW-UHFFFAOYSA-N
MW587.69 g/mol
LogP9.97
Rot. Bonds4

About 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene (PubChem CID 90184104) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene.

Molecular Properties

Compound Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene
PubChem CID90184104
Molecular FormulaC41H25N5
Molecular Weight587.69 g/mol
Exact Mass587.21
IUPAC Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6ccn7c8ccccc8c(cc54)c67)c3)n2)cc1
InChIInChI=1S/C41H25N5/c1-3-12-26(13-4-1)39-42-40(27-14-5-2-6-15-27)44-41(43-39)28-16-11-17-29(24-28)46-35-21-10-8-19-31(35)37-32-22-23-45-34-20-9-7-18-30(34)33(38(32)45)25-36(37)46/h1-25H
InChIKeyHZHSWMKTTYJJGW-UHFFFAOYSA-N
XLogP9.97
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene with MolForge

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Related Compounds

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 90130563
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 121385500
22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene
CID 155153229
9-[3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901387
9-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 153208818
2,7-di(carbazol-9-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 146179701
9-[3-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901354
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,4-diphenylpyrrolo[2,3-b]carbazole
CID 163664965
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylcarbazole
CID 176837765
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
9-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 166889355
31-phenyl-5,20,31-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.024,32.025,30.016,35]pentatriaconta-1(33),2(19),3,6,8,10,12(35),13,15,17,21,23(34),24(32),25,27,29-hexadecaene
CID 162480380

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene?
The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene (CID 90184104) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene.
What is the SMILES notation for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene?
The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5c6ccn7c8ccccc8c(cc54)c67)c3)n2)cc1.
What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene?
The InChIKey is HZHSWMKTTYJJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-3-12-26(13-4-1)39-42-40(27-14-5-2-6-15-27)44-41(43-39)28-16-11-17-29(24-28)46-35-21-10-8-19-31(35)37-32-22-23-45-34-20-9-7-18-30(34)33(38(32)45)25-36(37)46/h1-25H.
What are the key properties of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene?
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene has a molecular weight of 587.69 g/mol, XLogP of 9.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[10.9.1.02,10.03,8.013,18.019,22]docosa-1(22),2(10),3,5,7,11,13,15,17,20-decaene is sourced from PubChem (CID 90184104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).