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

C59H36N4OS2 — CID 166699377

IUPAC12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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
SMILESc1ccc2cc3c(cc2c1)c1ccc2ccccc2c1n3-c1c(C2NC(c3ccc4sc5ccccc5c4c3)=NC(c3ccc4sc5ccccc5c4c3)N2)ccc2c1oc1ccccc12
InChIInChI=1S/C59H36N4OS2/c1-2-13-35-32-48-45(29-34(35)12-1)42-24-21-33-11-3-4-14-38(33)54(42)63(48)55-44(26-25-43-39-15-5-8-18-49(39)64-56(43)55)59-61-57(36-22-27-52-46(30-36)40-16-6-9-19-50(40)65-52)60-58(62-59)37-23-28-53-47(31-37)41-17-7-10-20-51(41)66-53/h1-32,57,59,61H,(H,60,62)
InChIKeyCPZAUOHIHGKYKV-UHFFFAOYSA-N
MW881.10 g/mol
LogP16.06
Rot. Bonds4

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

12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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 (PubChem CID 166699377) has the molecular formula C59H36N4OS2 and a molecular weight of 881.10 g/mol. Its IUPAC name is 12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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.

Molecular Properties

Compound Name12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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
PubChem CID166699377
Molecular FormulaC59H36N4OS2
Molecular Weight881.10 g/mol
Exact Mass880.23
IUPAC Name12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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
SMILESc1ccc2cc3c(cc2c1)c1ccc2ccccc2c1n3-c1c(C2NC(c3ccc4sc5ccccc5c4c3)=NC(c3ccc4sc5ccccc5c4c3)N2)ccc2c1oc1ccccc12
InChIInChI=1S/C59H36N4OS2/c1-2-13-35-32-48-45(29-34(35)12-1)42-24-21-33-11-3-4-14-38(33)54(42)63(48)55-44(26-25-43-39-15-5-8-18-49(39)64-56(43)55)59-61-57(36-22-27-52-46(30-36)40-16-6-9-19-50(40)65-52)60-58(62-59)37-23-28-53-47(31-37)41-17-7-10-20-51(41)66-53/h1-32,57,59,61H,(H,60,62)
InChIKeyCPZAUOHIHGKYKV-UHFFFAOYSA-N
XLogP16.06
TPSA54.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.10
LogP ≤ 516.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
2-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791
9-dibenzofuran-4-yl-2-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)carbazole
CID 163636411
12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166961184
12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-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 167043802
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 166961997
2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
5-[4-[4-dibenzothiophen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 166699937
5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 155037887
9-[7-[7-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]dibenzothiophen-2-yl]carbazole
CID 166962552
5-[3-[4-dibenzothiophen-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700141
5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 166699851

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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?
The IUPAC name of 12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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 166699377) is 12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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.
What is the SMILES notation for 12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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?
The canonical SMILES for 12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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 is c1ccc2cc3c(cc2c1)c1ccc2ccccc2c1n3-c1c(C2NC(c3ccc4sc5ccccc5c4c3)=NC(c3ccc4sc5ccccc5c4c3)N2)ccc2c1oc1ccccc12.
What is the InChIKey of 12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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?
The InChIKey is CPZAUOHIHGKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4OS2/c1-2-13-35-32-48-45(29-34(35)12-1)42-24-21-33-11-3-4-14-38(33)54(42)63(48)55-44(26-25-43-39-15-5-8-18-49(39)64-56(43)55)59-61-57(36-22-27-52-46(30-36)40-16-6-9-19-50(40)65-52)60-58(62-59)37-23-28-53-47(31-37)41-17-7-10-20-51(41)66-53/h1-32,57,59,61H,(H,60,62).
What are the key properties of 12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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?
12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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 has a molecular weight of 881.10 g/mol, XLogP of 16.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[4,6-di(dibenzothiophen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]dibenzofuran-4-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 is sourced from PubChem (CID 166699377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).