9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole

C64H38N2S4 — CID 163939166

IUPAC9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole
SMILESC1=C(c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc4c(c3)sc3c5ccccc5sc43)cc(-c3ccc4c(c3)sc3c5ccccc5sc43)c2)CC2C(=C1)c1ccccc1N2c1ccccc1
InChIInChI=1S/C64H38N2S4/c1-2-12-43(13-3-1)65-53-18-8-4-14-45(53)47-26-22-38(34-56(47)65)37-25-29-55-52(33-37)46-15-5-9-19-54(46)66(55)44-31-41(39-23-27-50-59(35-39)69-61-48-16-6-10-20-57(48)67-63(50)61)30-42(32-44)40-24-28-51-60(36-40)70-62-49-17-7-11-21-58(49)68-64(51)62/h1-33,35-36,56H,34H2
InChIKeyRPMBYIORKUKDBJ-UHFFFAOYSA-N
MW963.29 g/mol
LogP19.67
Rot. Bonds5

About 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole

9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole (PubChem CID 163939166) has the molecular formula C64H38N2S4 and a molecular weight of 963.29 g/mol. Its IUPAC name is 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole.

Molecular Properties

Compound Name9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole
PubChem CID163939166
Molecular FormulaC64H38N2S4
Molecular Weight963.29 g/mol
Exact Mass962.19
IUPAC Name9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole
SMILESC1=C(c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc4c(c3)sc3c5ccccc5sc43)cc(-c3ccc4c(c3)sc3c5ccccc5sc43)c2)CC2C(=C1)c1ccccc1N2c1ccccc1
InChIInChI=1S/C64H38N2S4/c1-2-12-43(13-3-1)65-53-18-8-4-14-45(53)47-26-22-38(34-56(47)65)37-25-29-55-52(33-37)46-15-5-9-19-54(46)66(55)44-31-41(39-23-27-50-59(35-39)69-61-48-16-6-10-20-57(48)67-63(50)61)30-42(32-44)40-24-28-51-60(36-40)70-62-49-17-7-11-21-58(49)68-64(51)62/h1-33,35-36,56H,34H2
InChIKeyRPMBYIORKUKDBJ-UHFFFAOYSA-N
XLogP19.67
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.29
LogP ≤ 519.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[9-(3-dibenzothiophen-3-yl-5-phenylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 155305939
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
3-(9-dibenzothiophen-4-ylcarbazol-2-yl)-9-phenylcarbazole
CID 70658946
3-[9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158400011
9-dibenzothiophen-3-yl-3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265425
3-dibenzothiophen-2-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-3-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-4-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 158760951
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
10-dibenzothiophen-3-yl-23-(3,5-diphenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324813
3-[3-(4-bromophenyl)-5-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-9-(3-phenylphenyl)carbazole
CID 118289124
3-dibenzothiophen-2-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 159995207
9-dibenzothiophen-4-yl-6-[9-(3,5-diphenylphenyl)carbazol-3-yl]pyrido[2,3-b]indole
CID 146187552

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole?
The IUPAC name of 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole (CID 163939166) is 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole.
What is the SMILES notation for 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole?
The canonical SMILES for 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole is C1=C(c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc4c(c3)sc3c5ccccc5sc43)cc(-c3ccc4c(c3)sc3c5ccccc5sc43)c2)CC2C(=C1)c1ccccc1N2c1ccccc1.
What is the InChIKey of 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole?
The InChIKey is RPMBYIORKUKDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N2S4/c1-2-12-43(13-3-1)65-53-18-8-4-14-45(53)47-26-22-38(34-56(47)65)37-25-29-55-52(33-37)46-15-5-9-19-54(46)66(55)44-31-41(39-23-27-50-59(35-39)69-61-48-16-6-10-20-57(48)67-63(50)61)30-42(32-44)40-24-28-51-60(36-40)70-62-49-17-7-11-21-58(49)68-64(51)62/h1-33,35-36,56H,34H2.
What are the key properties of 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole?
9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole has a molecular weight of 963.29 g/mol, XLogP of 19.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]-3-(9-phenyl-1,9a-dihydrocarbazol-2-yl)carbazole is sourced from PubChem (CID 163939166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).