12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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

C47H32N4 — CID 163536905

IUPAC12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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
SMILESc1ccc(C2=NC(c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c3)N=C(c3cccc(-c4ccccc4)c3)N2)cc1
InChIInChI=1S/C47H32N4/c1-3-13-31(14-4-1)35-19-11-20-36(29-35)46-48-45(34-17-5-2-6-18-34)49-47(50-46)37-21-12-22-38(30-37)51-41-27-25-32-15-7-9-23-39(32)43(41)44-40-24-10-8-16-33(40)26-28-42(44)51/h1-30,47H,(H,48,49,50)
InChIKeyDXTSLYYVTYFHLK-UHFFFAOYSA-N
MW652.80 g/mol
LogP11.25
Rot. Bonds5

About 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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

12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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 (PubChem CID 163536905) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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.

Molecular Properties

Compound Name12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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
PubChem CID163536905
Molecular FormulaC47H32N4
Molecular Weight652.80 g/mol
Exact Mass652.26
IUPAC Name12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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
SMILESc1ccc(C2=NC(c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c3)N=C(c3cccc(-c4ccccc4)c3)N2)cc1
InChIInChI=1S/C47H32N4/c1-3-13-31(14-4-1)35-19-11-20-36(29-35)46-48-45(34-17-5-2-6-18-34)49-47(50-46)37-21-12-22-38(30-37)51-41-27-25-32-15-7-9-23-39(32)43(41)44-40-24-10-8-16-33(40)26-28-42(44)51/h1-30,47H,(H,48,49,50)
InChIKeyDXTSLYYVTYFHLK-UHFFFAOYSA-N
XLogP11.25
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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 with MolForge

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Related Compounds

12-[4-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]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 166915678
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
2,4,6-tris(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 118543950
12-(4-naphthalen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-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 166849708
9-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702509
9-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[3-[5-(3-carbazol-9-ylphenyl)-3-pyridinyl]phenyl]carbazole;9-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 163738924
12-[3-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]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 166916101
12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 122551002
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
5-(3-phenylphenyl)-12-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]indolo[3,2-c]carbazole
CID 167216997
4-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 142294091
12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine
CID 145156428

Frequently Asked Questions

What is the IUPAC name of 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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?
The IUPAC name of 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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 163536905) is 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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.
What is the SMILES notation for 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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?
The canonical SMILES for 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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 is c1ccc(C2=NC(c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c3)N=C(c3cccc(-c4ccccc4)c3)N2)cc1.
What is the InChIKey of 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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?
The InChIKey is DXTSLYYVTYFHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-3-13-31(14-4-1)35-19-11-20-36(29-35)46-48-45(34-17-5-2-6-18-34)49-47(50-46)37-21-12-22-38(30-37)51-41-27-25-32-15-7-9-23-39(32)43(41)44-40-24-10-8-16-33(40)26-28-42(44)51/h1-30,47H,(H,48,49,50).
What are the key properties of 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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?
12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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 has a molecular weight of 652.80 g/mol, XLogP of 11.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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 is sourced from PubChem (CID 163536905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).