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

C53H30N4OS — CID 155039703

IUPAC12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C53H30N4OS/c1-2-12-31(13-3-1)51-54-52(36-22-23-39-38-18-8-10-20-46(38)58-47(39)28-36)56-53(55-51)43-29-37(30-49-50(43)40-19-9-11-21-48(40)59-49)57-44-26-34-16-6-4-14-32(34)24-41(44)42-25-33-15-5-7-17-35(33)27-45(42)57/h1-30H
InChIKeyGJJSRPUMWCAADH-UHFFFAOYSA-N
MW770.92 g/mol
LogP14.54
Rot. Bonds4

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

12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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 (PubChem CID 155039703) has the molecular formula C53H30N4OS and a molecular weight of 770.92 g/mol. Its IUPAC name is 12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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.

Molecular Properties

Compound Name12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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
PubChem CID155039703
Molecular FormulaC53H30N4OS
Molecular Weight770.92 g/mol
Exact Mass770.21
IUPAC Name12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C53H30N4OS/c1-2-12-31(13-3-1)51-54-52(36-22-23-39-38-18-8-10-20-46(38)58-47(39)28-36)56-53(55-51)43-29-37(30-49-50(43)40-19-9-11-21-48(40)59-49)57-44-26-34-16-6-4-14-32(34)24-41(44)42-25-33-15-5-7-17-35(33)27-45(42)57/h1-30H
InChIKeyGJJSRPUMWCAADH-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-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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 with MolForge

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Related Compounds

5-[1-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[b]carbazole
CID 161186460
5-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 164714928
5-[1-(4-dibenzofuran-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole;5-[1-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole;5-[1-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 165108254
5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphtho[1,2-b][1]benzothiol-6-ylphenyl]benzo[b]carbazole
CID 155430876
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]-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 155449985
12-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-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 166917707
5-[3-dibenzothiophen-2-yl-4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430529
5-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 167347924
5-[1-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 164715042
5-[1-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 163593137
5-[4-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 167043585
5-[4-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 167347922

Frequently Asked Questions

What is the IUPAC name of 12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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?
The IUPAC name of 12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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 155039703) is 12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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.
What is the SMILES notation for 12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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?
The canonical SMILES for 12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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 is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cc(-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)cc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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?
The InChIKey is GJJSRPUMWCAADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4OS/c1-2-12-31(13-3-1)51-54-52(36-22-23-39-38-18-8-10-20-46(38)58-47(39)28-36)56-53(55-51)43-29-37(30-49-50(43)40-19-9-11-21-48(40)59-49)57-44-26-34-16-6-4-14-32(34)24-41(44)42-25-33-15-5-7-17-35(33)27-45(42)57/h1-30H.
What are the key properties of 12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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?
12-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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 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-[1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-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 is sourced from PubChem (CID 155039703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).