12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C57H32N4OS — CID 163657169

IUPAC12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3cc4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4c4c3oc3ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C57H32N4OS/c1-2-14-34(15-3-1)55-58-56(43-22-12-21-41-40-19-9-11-24-50(40)63-54(41)43)60-57(59-55)46-30-37-25-27-38(32-44(37)52-42-20-8-10-23-49(42)62-53(46)52)61-47-28-26-33-13-6-7-18-39(33)51(47)45-29-35-16-4-5-17-36(35)31-48(45)61/h1-32H
InChIKeyIRGGDJYQXXXWFD-UHFFFAOYSA-N
MW820.98 g/mol
LogP15.70
Rot. Bonds4

About 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 163657169) has the molecular formula C57H32N4OS and a molecular weight of 820.98 g/mol. Its IUPAC name is 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID163657169
Molecular FormulaC57H32N4OS
Molecular Weight820.98 g/mol
Exact Mass820.23
IUPAC Name12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3cc4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4c4c3oc3ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C57H32N4OS/c1-2-14-34(15-3-1)55-58-56(43-22-12-21-41-40-19-9-11-24-50(40)63-54(41)43)60-57(59-55)46-30-37-25-27-38(32-44(37)52-42-20-8-10-23-49(42)62-53(46)52)61-47-28-26-33-13-6-7-18-39(33)51(47)45-29-35-16-4-5-17-36(35)31-48(45)61/h1-32H
InChIKeyIRGGDJYQXXXWFD-UHFFFAOYSA-N
XLogP15.70
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.98
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Related Compounds

12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155382488
12-[6-(4-dibenzothiophen-1-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 163866220
5-[6-(4-carbazol-9-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]benzo[b]carbazole
CID 163765583
12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163644582
12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 163818534
12-[6-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163831115
12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzothiol-8-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 162703691
12-[6-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 163515848
12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155040193
12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 162703674
12-[6-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 163587969
12-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163727338

Frequently Asked Questions

What is the IUPAC name of 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 163657169) is 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc(-c2nc(-c3cc4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4c4c3oc3ccccc34)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is IRGGDJYQXXXWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS/c1-2-14-34(15-3-1)55-58-56(43-22-12-21-41-40-19-9-11-24-50(40)63-54(41)43)60-57(59-55)46-30-37-25-27-38(32-44(37)52-42-20-8-10-23-49(42)62-53(46)52)61-47-28-26-33-13-6-7-18-39(33)51(47)45-29-35-16-4-5-17-36(35)31-48(45)61/h1-32H.
What are the key properties of 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 820.98 g/mol, XLogP of 15.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 163657169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).