18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C60H44N2S — CID 118346997

IUPAC18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc4c(c2)c2ccccc2n4-c2ccc4sc5ccccc5c4c2)cc1C3(C)C
InChIInChI=1S/C60H44N2S/c1-59(2)49-19-11-8-16-43(49)46-35-52-56(36-50(46)59)61(41-26-22-38(23-27-41)37-14-6-5-7-15-37)55-30-25-40(33-51(55)60(52,3)4)39-24-29-54-47(32-39)44-17-9-12-20-53(44)62(54)42-28-31-58-48(34-42)45-18-10-13-21-57(45)63-58/h5-36H,1-4H3
InChIKeyKIMBZXUWWHEZMP-UHFFFAOYSA-N
MW825.09 g/mol
LogP16.90
Rot. Bonds4

About 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 118346997) has the molecular formula C60H44N2S and a molecular weight of 825.09 g/mol. Its IUPAC name is 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
PubChem CID118346997
Molecular FormulaC60H44N2S
Molecular Weight825.09 g/mol
Exact Mass824.32
IUPAC Name18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc4c(c2)c2ccccc2n4-c2ccc4sc5ccccc5c4c2)cc1C3(C)C
InChIInChI=1S/C60H44N2S/c1-59(2)49-19-11-8-16-43(49)46-35-52-56(36-50(46)59)61(41-26-22-38(23-27-41)37-14-6-5-7-15-37)55-30-25-40(33-51(55)60(52,3)4)39-24-29-54-47(32-39)44-17-9-12-20-53(44)62(54)42-28-31-58-48(34-42)45-18-10-13-21-57(45)63-58/h5-36H,1-4H3
InChIKeyKIMBZXUWWHEZMP-UHFFFAOYSA-N
XLogP16.90
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.09
LogP ≤ 516.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

2-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9,9-dimethyl-10-phenylacridine
CID 70936057
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;7,7-dimethyl-5-phenyl-2-[9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 161187955
14-(4-fluorophenyl)-10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227839
6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole
CID 118227851
5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592258
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
10,10,21,21-tetramethyl-18-(9-phenylcarbazol-3-yl)-14-[4-(1,1,1-triiodo-2-methylpropan-2-yl)phenyl]-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227840
10,10,21,21-tetramethyl-14-(9-phenylcarbazol-3-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 130450658
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine
CID 70936103
5-(4-dibenzothiophen-2-ylphenyl)-11,11-dimethylindeno[1,2-b]carbazole;6-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-N,N,9-triphenylcarbazol-3-amine;5'-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 161353306
3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099006
32-(4-dibenzothiophen-2-ylphenyl)-28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
CID 122527974

Frequently Asked Questions

What is the IUPAC name of 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 118346997) is 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is CC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc4c(c2)c2ccccc2n4-c2ccc4sc5ccccc5c4c2)cc1C3(C)C.
What is the InChIKey of 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The InChIKey is KIMBZXUWWHEZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2S/c1-59(2)49-19-11-8-16-43(49)46-35-52-56(36-50(46)59)61(41-26-22-38(23-27-41)37-14-6-5-7-15-37)55-30-25-40(33-51(55)60(52,3)4)39-24-29-54-47(32-39)44-17-9-12-20-53(44)62(54)42-28-31-58-48(34-42)45-18-10-13-21-57(45)63-58/h5-36H,1-4H3.
What are the key properties of 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 825.09 g/mol, XLogP of 16.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(9-dibenzothiophen-2-ylcarbazol-3-yl)-10,10,21,21-tetramethyl-14-(4-phenylphenyl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 118346997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).