5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene

C54H34N6S2 — CID 90397462

IUPAC5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene
SMILESc1ccc(C2=NC3c4c(ccc5cc(-c6ccc7c(c6)c6ccsc6c6ccn(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c76)ccc45)N(c4ccccc4)C3S2)cc1
InChIInChI=1S/C54H34N6S2/c1-5-13-33(14-6-1)50-56-51(34-15-7-2-8-16-34)58-54(57-50)59-29-27-43-48(59)41-25-22-37(32-44(41)42-28-30-61-49(42)43)36-21-24-40-38(31-36)23-26-45-46(40)47-53(60(45)39-19-11-4-12-20-39)62-52(55-47)35-17-9-3-10-18-35/h1-32,47,53H
InChIKeyGDJVUIBHOSQVQU-UHFFFAOYSA-N
MW831.04 g/mol
LogP14.05
Rot. Bonds6

About 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene (PubChem CID 90397462) has the molecular formula C54H34N6S2 and a molecular weight of 831.04 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene.

Molecular Properties

Compound Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene
PubChem CID90397462
Molecular FormulaC54H34N6S2
Molecular Weight831.04 g/mol
Exact Mass830.23
IUPAC Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene
SMILESc1ccc(C2=NC3c4c(ccc5cc(-c6ccc7c(c6)c6ccsc6c6ccn(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c76)ccc45)N(c4ccccc4)C3S2)cc1
InChIInChI=1S/C54H34N6S2/c1-5-13-33(14-6-1)50-56-51(34-15-7-2-8-16-34)58-54(57-50)59-29-27-43-48(59)41-25-22-37(32-44(41)42-28-30-61-49(42)43)36-21-24-40-38(31-36)23-26-45-46(40)47-53(60(45)39-19-11-4-12-20-39)62-52(55-47)35-17-9-3-10-18-35/h1-32,47,53H
InChIKeyGDJVUIBHOSQVQU-UHFFFAOYSA-N
XLogP14.05
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.04
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene (CID 90397462) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene.
What is the SMILES notation for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene is c1ccc(C2=NC3c4c(ccc5cc(-c6ccc7c(c6)c6ccsc6c6ccn(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c76)ccc45)N(c4ccccc4)C3S2)cc1.
What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
The InChIKey is GDJVUIBHOSQVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6S2/c1-5-13-33(14-6-1)50-56-51(34-15-7-2-8-16-34)58-54(57-50)59-29-27-43-48(59)41-25-22-37(32-44(41)42-28-30-61-49(42)43)36-21-24-40-38(31-36)23-26-45-46(40)47-53(60(45)39-19-11-4-12-20-39)62-52(55-47)35-17-9-3-10-18-35/h1-32,47,53H.
What are the key properties of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene has a molecular weight of 831.04 g/mol, XLogP of 14.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl]-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene is sourced from PubChem (CID 90397462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).