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

C59H32N4OS2 — CID 166699766

IUPAC12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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
SMILESc1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1c(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)ccc2oc3ccccc3c12
InChIInChI=1S/C59H32N4OS2/c1-3-13-35-29-47-45(27-33(35)11-1)46-28-34-12-2-4-14-36(34)30-48(46)63(47)56-44(25-26-50-55(56)43-17-5-8-18-49(43)64-50)59-61-57(37-21-23-41-39-15-6-9-19-51(39)65-53(41)31-37)60-58(62-59)38-22-24-42-40-16-7-10-20-52(40)66-54(42)32-38/h1-32H
InChIKeyYVPQNMTUBCQGPE-UHFFFAOYSA-N
MW877.07 g/mol
LogP16.91
Rot. Bonds4

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

12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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 (PubChem CID 166699766) has the molecular formula C59H32N4OS2 and a molecular weight of 877.07 g/mol. Its IUPAC name is 12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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.

Molecular Properties

Compound Name12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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
PubChem CID166699766
Molecular FormulaC59H32N4OS2
Molecular Weight877.07 g/mol
Exact Mass876.20
IUPAC Name12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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
SMILESc1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1c(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)ccc2oc3ccccc3c12
InChIInChI=1S/C59H32N4OS2/c1-3-13-35-29-47-45(27-33(35)11-1)46-28-34-12-2-4-14-36(34)30-48(46)63(47)56-44(25-26-50-55(56)43-17-5-8-18-49(43)64-50)59-61-57(37-21-23-41-39-15-6-9-19-51(39)65-53(41)31-37)60-58(62-59)38-22-24-42-40-16-7-10-20-52(40)66-54(42)32-38/h1-32H
InChIKeyYVPQNMTUBCQGPE-UHFFFAOYSA-N
XLogP16.91
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.07
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 167347354
5-[2-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]benzo[b]carbazole
CID 167347592
5-[8-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 155042232
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
5-[2-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 167347909
12-[3-[4-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-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 167347908
5-[2-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 166700326
5-[3-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzo[b]carbazole
CID 163771493
5-[2-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 167347318
5-[6-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)naphtho[3,2-b][1]benzofuran-11-yl]benzo[b]carbazole
CID 166699122
5-[2-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166700257
5-[3-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700137

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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?
The IUPAC name of 12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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 166699766) is 12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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.
What is the SMILES notation for 12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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?
The canonical SMILES for 12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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 is c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1c(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4c(c3)sc3ccccc34)n2)ccc2oc3ccccc3c12.
What is the InChIKey of 12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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?
The InChIKey is YVPQNMTUBCQGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H32N4OS2/c1-3-13-35-29-47-45(27-33(35)11-1)46-28-34-12-2-4-14-36(34)30-48(46)63(47)56-44(25-26-50-55(56)43-17-5-8-18-49(43)64-50)59-61-57(37-21-23-41-39-15-6-9-19-51(39)65-53(41)31-37)60-58(62-59)38-22-24-42-40-16-7-10-20-52(40)66-54(42)32-38/h1-32H.
What are the key properties of 12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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?
12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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 has a molecular weight of 877.07 g/mol, XLogP of 16.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-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 is sourced from PubChem (CID 166699766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).