11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole

C64H36N10OS — CID 123312094

IUPAC11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole
SMILESc1cnc(-c2cc(-c3nccc(-c4ccnc(-c5cc(-c6ncccn6)cc(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)c5)n4)n3)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)nc1
InChIInChI=1S/C64H36N10OS/c1-6-16-54-43(11-1)47-19-20-48-46-14-4-8-18-58(46)76-60(48)59(47)74(54)42-32-38(62-67-25-10-26-68-62)30-40(34-42)64-70-28-22-52(72-64)51-21-27-69-63(71-51)39-29-37(61-65-23-9-24-66-61)31-41(33-39)73-53-15-5-2-12-44(53)49-36-57-50(35-55(49)73)45-13-3-7-17-56(45)75-57/h1-36H
InChIKeyHCTAOXORFJWQQA-UHFFFAOYSA-N
MW993.13 g/mol
LogP15.64
Rot. Bonds7

About 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole

11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 123312094) has the molecular formula C64H36N10OS and a molecular weight of 993.13 g/mol. Its IUPAC name is 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole
PubChem CID123312094
Molecular FormulaC64H36N10OS
Molecular Weight993.13 g/mol
Exact Mass992.28
IUPAC Name11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole
SMILESc1cnc(-c2cc(-c3nccc(-c4ccnc(-c5cc(-c6ncccn6)cc(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)c5)n4)n3)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)nc1
InChIInChI=1S/C64H36N10OS/c1-6-16-54-43(11-1)47-19-20-48-46-14-4-8-18-58(46)76-60(48)59(47)74(54)42-32-38(62-67-25-10-26-68-62)30-40(34-42)64-70-28-22-52(72-64)51-21-27-69-63(71-51)39-29-37(61-65-23-9-24-66-61)31-41(33-39)73-53-15-5-2-12-44(53)49-36-57-50(35-55(49)73)45-13-3-7-17-56(45)75-57/h1-36H
InChIKeyHCTAOXORFJWQQA-UHFFFAOYSA-N
XLogP15.64
TPSA126.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.13
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole with MolForge

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Related Compounds

18-(4-Dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
CID 134276447
9-[1-Carbazol-9-yl-3-[5-(4-ethynylphenyl)pyrimidin-2-yl]-4-phenyldibenzofuran-2-yl]carbazole;9-[3,4,6,7,8,9-hexakis-phenyl-2-[8-(trifluoromethyl)-1,5-naphthyridin-4-yl]dibenzothiophen-1-yl]carbazole
CID 159483782
CID 161814794
CID 161814794
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
4-[3-(4-Cyanophenyl)-5-[3-[4-[4-phenyl-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;5-[3-[3-[4-(2-dibenzofuran-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1-adamantyl]phenyl]naphthalene-1-carbonitrile;4-[7-[3-[4-[2-(9,9-dimethylfluoren-4-yl)-6-phenyl-4-pyridinyl]phenyl]-1-adamantyl]dibenzothiophen-3-yl]benzonitrile;4-[9-[3-[4-[4-[9,9-dimethyl-7-(trifluoromethyl)fluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]dibenzothiophen-3-yl]benzonitrile;4-[4-[4-[3-[5-(2,6-diphenylpyrimidin-4-yl)quinolin-8-yl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile;4-[2-[3-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1-adamantyl]carbazol-9-yl]benzonitrile
CID 164964375
3,6-Bis(4-phenylpyrimidin-2-yl)-9-(4,6,8-tripyridin-3-yldibenzofuran-2-yl)carbazole
CID 57958235
8-(2-Pyrimidin-2-ylphenyl)-5-[8-[8-(2-pyrimidin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole
CID 57958302
5-[8-[3-(8-Pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]dibenzothiophen-2-yl]pyrido[3,2-b]indole
CID 57958322
5-[3-[6-[3-[3,6-Bis(4-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]dibenzofuran-4-yl]phenyl]-8-(4-phenyl-1,3,5-triazin-2-yl)pyrido[4,3-b]indole
CID 57958344
9-[8-[4,6-Di(propan-2-yl)-8-[3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazol-9-yl]dibenzofuran-2-yl]-4,6-di(propan-2-yl)dibenzothiophen-2-yl]-3-pyridin-2-yl-6-(3-pyrimidin-2-ylphenyl)carbazole
CID 57958351
8-[3-[8-[6-Dibenzofuran-4-yl-2-(2-pyridin-2-ylphenyl)dibenzothiophen-4-yl]dibenzofuran-2-yl]phenyl]-4-(2-pyridin-2-ylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58058980
3-[3-[3-[8-Dibenzothiophen-2-yl-1-[8-dibenzothiophen-2-yl-4-[3-[3-(9-pyrimidin-5-ylcarbazol-3-yl)phenyl]phenyl]dibenzofuran-1-yl]dibenzofuran-4-yl]phenyl]phenyl]-9-pyrimidin-5-ylcarbazole
CID 58059158

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole (CID 123312094) is 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole is c1cnc(-c2cc(-c3nccc(-c4ccnc(-c5cc(-c6ncccn6)cc(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)c5)n4)n3)cc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)c2)nc1.
What is the InChIKey of 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole?
The InChIKey is HCTAOXORFJWQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N10OS/c1-6-16-54-43(11-1)47-19-20-48-46-14-4-8-18-58(46)76-60(48)59(47)74(54)42-32-38(62-67-25-10-26-68-62)30-40(34-42)64-70-28-22-52(72-64)51-21-27-69-63(71-51)39-29-37(61-65-23-9-24-66-61)31-41(33-39)73-53-15-5-2-12-44(53)49-36-57-50(35-55(49)73)45-13-3-7-17-56(45)75-57/h1-36H.
What are the key properties of 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole?
11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole has a molecular weight of 993.13 g/mol, XLogP of 15.64, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]pyrimidin-2-yl]-5-pyrimidin-2-ylphenyl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 123312094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).