12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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

C53H30N4OS — CID 170414568

IUPAC12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)sc3cccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c34)n2)cc1
InChIInChI=1S/C53H30N4OS/c1-2-13-33(14-3-1)51-54-52(34-21-25-39-38-17-8-9-19-44(38)58-45(39)29-34)56-53(55-51)35-22-26-40-47(30-35)59-46-20-10-18-41(48(40)46)57-42-27-23-31-11-4-6-15-36(31)49(42)50-37-16-7-5-12-32(37)24-28-43(50)57/h1-30H
InChIKeyROQNGHATWJISLH-UHFFFAOYSA-N
MW770.92 g/mol
LogP14.54
Rot. Bonds4

About 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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

12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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 (PubChem CID 170414568) has the molecular formula C53H30N4OS and a molecular weight of 770.92 g/mol. Its IUPAC name is 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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.

Molecular Properties

Compound Name12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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
PubChem CID170414568
Molecular FormulaC53H30N4OS
Molecular Weight770.92 g/mol
Exact Mass770.21
IUPAC Name12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)sc3cccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c34)n2)cc1
InChIInChI=1S/C53H30N4OS/c1-2-13-33(14-3-1)51-54-52(34-21-25-39-38-17-8-9-19-44(38)58-45(39)29-34)56-53(55-51)35-22-26-40-47(30-35)59-46-20-10-18-41(48(40)46)57-42-27-23-31-11-4-6-15-36(31)49(42)50-37-16-7-5-12-32(37)24-28-43(50)57/h1-30H
InChIKeyROQNGHATWJISLH-UHFFFAOYSA-N
XLogP14.54
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.92
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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 with MolForge

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Related Compounds

9-[7-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole
CID 169010921
9-[2-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]carbazole
CID 176773393
12-[3-[4-(4-dibenzofuran-3-yl-6-phenyl-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 166916102
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 171414981
9-dibenzofuran-3-yl-23-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7(12),8,10,13,15,17,19,21-undecaene
CID 171044217
11-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-naphtho[2,1-b][1]benzothiol-9-ylbenzo[a]carbazole
CID 142571652
11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-dibenzothiophen-1-ylbenzo[a]carbazole
CID 142570657
12-[4-(4-dibenzofuran-3-ylquinazolin-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;12-[4-(4-dibenzothiophen-3-ylquinazolin-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;12-[3-[4-(4-phenylphenyl)quinazolin-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 158448902
12-[4-(4-dibenzofuran-2-yl-6-phenyl-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;12-[4-(4-dibenzothiophen-2-yl-6-phenyl-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 159422527
9-[7-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]carbazole
CID 170370315
7-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-8-dibenzothiophen-3-ylbenzo[c]carbazole
CID 142571736
12-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-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 162501354

Frequently Asked Questions

What is the IUPAC name of 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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?
The IUPAC name of 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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 170414568) is 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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.
What is the SMILES notation for 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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?
The canonical SMILES for 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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 is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)sc3cccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c34)n2)cc1.
What is the InChIKey of 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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?
The InChIKey is ROQNGHATWJISLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4OS/c1-2-13-33(14-3-1)51-54-52(34-21-25-39-38-17-8-9-19-44(38)58-45(39)29-34)56-53(55-51)35-22-26-40-47(30-35)59-46-20-10-18-41(48(40)46)57-42-27-23-31-11-4-6-15-36(31)49(42)50-37-16-7-5-12-32(37)24-28-43(50)57/h1-30H.
What are the key properties of 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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?
12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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 has a molecular weight of 770.92 g/mol, XLogP of 14.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-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 is sourced from PubChem (CID 170414568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).