14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene

C55H49N3OS — CID 163794808

IUPAC14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene
SMILESCCCCc1ccc2c(c1)oc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccc5c(c4)c4scc(C(C)(CC)[C@@H](C)CC)c4c4nccn54)c3)cc12
InChIInChI=1S/C55H49N3OS/c1-6-9-13-35-18-22-42-44-31-39(21-25-50(44)59-51(42)28-35)37-20-24-49-43(30-37)41-16-10-11-17-48(41)58(49)40-15-12-14-36(29-40)38-19-23-47-45(32-38)53-52(54-56-26-27-57(47)54)46(33-60-53)55(5,8-3)34(4)7-2/h10-12,14-34H,6-9,13H2,1-5H3/t34-,55?/m0/s1
InChIKeyMZVQFNICIASHGB-WRHYMZFASA-N
MW800.08 g/mol
LogP16.09
Rot. Bonds10

About 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene

14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene (PubChem CID 163794808) has the molecular formula C55H49N3OS and a molecular weight of 800.08 g/mol. Its IUPAC name is 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene.

Molecular Properties

Compound Name14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene
PubChem CID163794808
Molecular FormulaC55H49N3OS
Molecular Weight800.08 g/mol
Exact Mass799.36
IUPAC Name14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene
SMILESCCCCc1ccc2c(c1)oc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccc5c(c4)c4scc(C(C)(CC)[C@@H](C)CC)c4c4nccn54)c3)cc12
InChIInChI=1S/C55H49N3OS/c1-6-9-13-35-18-22-42-44-31-39(21-25-50(44)59-51(42)28-35)37-20-24-49-43(30-37)41-16-10-11-17-48(41)58(49)40-15-12-14-36(29-40)38-19-23-47-45(32-38)53-52(54-56-26-27-57(47)54)46(33-60-53)55(5,8-3)34(4)7-2/h10-12,14-34H,6-9,13H2,1-5H3/t34-,55?/m0/s1
InChIKeyMZVQFNICIASHGB-WRHYMZFASA-N
XLogP16.09
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.08
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene with MolForge

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Related Compounds

12-Dibenzothiophen-4-yl-23-thia-10-azahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene;20-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-18-methyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 161901264
iridium;6,6,7,7,8,8,9,9-octafluoro-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;2-phenylpyridine
CID 165383694
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339143
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene-6-id-1-yl]pyridine
CID 168144938
1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 168145066
2-(7-tert-butyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 168145128
1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 168145267
1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;4-(1,1-dideuteriopropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 169076350
1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-[dideuterio-(4,4-dimethylcyclohexyl)methyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 169076385
5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 169076397
2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-[7-(1,1,1-trifluoro-2-methylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 169299541
2-[7-[3,5-bis(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
CID 169301316

Frequently Asked Questions

What is the IUPAC name of 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene?
The IUPAC name of 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene (CID 163794808) is 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene.
What is the SMILES notation for 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene?
The canonical SMILES for 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene is CCCCc1ccc2c(c1)oc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccc5c(c4)c4scc(C(C)(CC)[C@@H](C)CC)c4c4nccn54)c3)cc12.
What is the InChIKey of 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene?
The InChIKey is MZVQFNICIASHGB-WRHYMZFASA-N. The full InChI is InChI=1S/C55H49N3OS/c1-6-9-13-35-18-22-42-44-31-39(21-25-50(44)59-51(42)28-35)37-20-24-49-43(30-37)41-16-10-11-17-48(41)58(49)40-15-12-14-36(29-40)38-19-23-47-45(32-38)53-52(54-56-26-27-57(47)54)46(33-60-53)55(5,8-3)34(4)7-2/h10-12,14-34H,6-9,13H2,1-5H3/t34-,55?/m0/s1.
What are the key properties of 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene?
14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene has a molecular weight of 800.08 g/mol, XLogP of 16.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[3-(7-butyldibenzofuran-2-yl)carbazol-9-yl]phenyl]-8-[(4S)-3,4-dimethylhexan-3-yl]-10-thia-2,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),8,13,15-heptaene is sourced from PubChem (CID 163794808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).