8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene

C58H33N9S2 — CID 144848410

IUPAC8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6c7c7ncncc7n6-c6ccccc6)ccc54)cc3)nc(-n3c4cccnc4c4c5ccccc5sc43)n2)cc1
InChIInChI=1S/C58H33N9S2/c1-3-13-34(14-4-1)54-62-55(64-58(63-54)67-46-22-12-30-60-51(46)49-41-18-8-10-23-48(41)68-57(49)67)35-24-27-38(28-25-35)65-44-21-9-7-17-40(44)43-31-36(26-29-45(43)65)39-19-11-20-42-50-52-47(32-59-33-61-52)66(56(50)69-53(39)42)37-15-5-2-6-16-37/h1-33H
InChIKeyTVULFOUAEWIXEN-UHFFFAOYSA-N
MW920.10 g/mol
LogP14.78
Rot. Bonds6

About 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene

8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene (PubChem CID 144848410) has the molecular formula C58H33N9S2 and a molecular weight of 920.10 g/mol. Its IUPAC name is 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene.

Molecular Properties

Compound Name8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene
PubChem CID144848410
Molecular FormulaC58H33N9S2
Molecular Weight920.10 g/mol
Exact Mass919.23
IUPAC Name8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6c7c7ncncc7n6-c6ccccc6)ccc54)cc3)nc(-n3c4cccnc4c4c5ccccc5sc43)n2)cc1
InChIInChI=1S/C58H33N9S2/c1-3-13-34(14-4-1)54-62-55(64-58(63-54)67-46-22-12-30-60-51(46)49-41-18-8-10-23-48(41)68-57(49)67)35-24-27-38(28-25-35)65-44-21-9-7-17-40(44)43-31-36(26-29-45(43)65)39-19-11-20-42-50-52-47(32-59-33-61-52)66(56(50)69-53(39)42)37-15-5-2-6-16-37/h1-33H
InChIKeyTVULFOUAEWIXEN-UHFFFAOYSA-N
XLogP14.78
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.10
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene with MolForge

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Related Compounds

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7-carbazol-9-yl-10H-imidazo[2,1-a]isoquinolin-10-ide;7-indol-1-yl-10H-imidazo[2,1-a]isoquinolin-10-ide;pentakis(iridium);7-(5-methylthiophen-2-yl)-10H-imidazo[2,1-a]isoquinolin-10-ide;7-(9-phenylcarbazol-3-yl)-10H-imidazo[2,1-a]isoquinolin-10-ide;3-[2-(trifluoromethyl)phenyl]-10H-imidazo[2,1-a]isoquinolin-10-ide
CID 158035796
8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-3-fluoro-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;8-[1-(2,6-dimethyl-4-pyridinyl)benzimidazol-2-yl]-2-fluoro-5-methyl-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3-(trifluoromethyl)-7H-[1]benzothiolo[3,2-c]pyridin-7-ide;4-fluoro-8-(1-naphthalen-1-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;5-fluoro-2-propan-2-yl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;hexakis(iridium);1,3,5-trifluoro-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;tetrakis(trimethyl-(6-phenyl-3-pyridinyl)germane);bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 158417411
3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(carbazol-9-ylmethyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-(5-carbazol-9-ylthiophen-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[(9-ethylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;10-[6-(9-ethylcarbazol-3-yl)-2-pyridinyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;hexakis(iridium);2-[(9-phenylcarbazol-3-yl)methyl]-12H-imidazo[1,2-f]phenanthridin-12-ide
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3,7-Bis(2,6-dimethylphenyl)-2,8-dimethyl-11-(trifluoromethyl)-3,7,13-triazoniatricyclo[7.3.1.05,13]trideca-1(12),2,7,9(13),10-pentaene;3,7-bis(2,6-dimethylphenyl)-2,8,11-trimethyl-3,7,13-triazoniatricyclo[7.3.1.05,13]trideca-1(12),2,7,9(13),10-pentaene;10,18-dimethyl-3,25-diaza-10,18,27-triazoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,24]heptacosa-4,6,8,10,12(27),13,15,17,19,21,23-undecaene;10,18-dithia-3,25,27-triazoniaheptacyclo[14.10.1.03,11.04,9.012,27.017,25.019,24]heptacosa-3(11),4,6,8,12(27),13,15,17(25),19,21,23-undecaene;3,19,21-triazoniapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene;2,8,11-trimethyl-3,7-bis(2,4,6-trimethylphenyl)-3,7,13-triazoniatricyclo[7.3.1.05,13]trideca-1(12),2,7,9(13),10-pentaene
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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene?
The IUPAC name of 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene (CID 144848410) is 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene.
What is the SMILES notation for 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene?
The canonical SMILES for 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc(-c6cccc7c6sc6c7c7ncncc7n6-c6ccccc6)ccc54)cc3)nc(-n3c4cccnc4c4c5ccccc5sc43)n2)cc1.
What is the InChIKey of 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene?
The InChIKey is TVULFOUAEWIXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N9S2/c1-3-13-34(14-4-1)54-62-55(64-58(63-54)67-46-22-12-30-60-51(46)49-41-18-8-10-23-48(41)68-57(49)67)35-24-27-38(28-25-35)65-44-21-9-7-17-40(44)43-31-36(26-29-45(43)65)39-19-11-20-42-50-52-47(32-59-33-61-52)66(56(50)69-53(39)42)37-15-5-2-6-16-37/h1-33H.
What are the key properties of 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene?
8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene has a molecular weight of 920.10 g/mol, XLogP of 14.78, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-12-[9-[4-[4-phenyl-6-(10-thia-3,8-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11,13,15-heptaen-8-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11(16),12,14-heptaene is sourced from PubChem (CID 144848410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).