5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]

C60H40N2S2 — CID 147500737

IUPAC5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
SMILESc1ccc2c(c1)sc1cc(-n3c4ccccc4c4cc5c(cc43)-c3ccc(-c4ccc6c7ccccc7n(-c7ccc8sc9ccccc9c8c7)c6c4)cc3C53CCCCC3)ccc12
InChIInChI=1S/C60H40N2S2/c1-10-28-60(29-11-1)50-30-36(37-21-25-43-41-12-2-6-16-52(41)61(54(43)31-37)38-23-27-58-49(32-38)45-15-5-9-19-57(45)63-58)20-24-40(50)47-35-55-48(34-51(47)60)42-13-3-7-17-53(42)62(55)39-22-26-46-44-14-4-8-18-56(44)64-59(46)33-39/h2-9,12-27,30-35H,1,10-11,28-29H2
InChIKeyFHJANEFWSQREAV-UHFFFAOYSA-N
MW853.13 g/mol
LogP17.51
Rot. Bonds3

About 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]

5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] (PubChem CID 147500737) has the molecular formula C60H40N2S2 and a molecular weight of 853.13 g/mol. Its IUPAC name is 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole].

Molecular Properties

Compound Name5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
PubChem CID147500737
Molecular FormulaC60H40N2S2
Molecular Weight853.13 g/mol
Exact Mass852.26
IUPAC Name5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
SMILESc1ccc2c(c1)sc1cc(-n3c4ccccc4c4cc5c(cc43)-c3ccc(-c4ccc6c7ccccc7n(-c7ccc8sc9ccccc9c8c7)c6c4)cc3C53CCCCC3)ccc12
InChIInChI=1S/C60H40N2S2/c1-10-28-60(29-11-1)50-30-36(37-21-25-43-41-12-2-6-16-52(41)61(54(43)31-37)38-23-27-58-49(32-38)45-15-5-9-19-57(45)63-58)20-24-40(50)47-35-55-48(34-51(47)60)42-13-3-7-17-53(42)62(55)39-22-26-46-44-14-4-8-18-56(44)64-59(46)33-39/h2-9,12-27,30-35H,1,10-11,28-29H2
InChIKeyFHJANEFWSQREAV-UHFFFAOYSA-N
XLogP17.51
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.13
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5'-dibenzofuran-3-yl-8'-(9-dibenzothiophen-2-ylcarbazol-3-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
CID 149034875
9'-(9-phenylcarbazol-2-yl)-5'-(3-phenylphenyl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
CID 146757100
5'-dibenzothiophen-3-yl-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
CID 149422626
5'-dibenzofuran-3-yl-9'-[9-(4-phenylphenyl)carbazol-2-yl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
CID 153035904
9-(8-dibenzothiophen-2-yldibenzothiophen-3-yl)carbazole
CID 170688683
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
9-(7-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170278398
5'-dibenzofuran-3-yl-8'-(9-dibenzofuran-3-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
CID 153095210
25-carbazol-9-yl-22-dibenzothiophen-2-yl-32,32-dimethyl-22-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 90222706
5'-phenyl-2'-[9-(4-phenylphenyl)carbazol-3-yl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
CID 154947464
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
3'-(9-dibenzofuran-3-ylcarbazol-2-yl)-5'-(4-phenylphenyl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
CID 154947376

Frequently Asked Questions

What is the IUPAC name of 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?
The IUPAC name of 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] (CID 147500737) is 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole].
What is the SMILES notation for 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?
The canonical SMILES for 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] is c1ccc2c(c1)sc1cc(-n3c4ccccc4c4cc5c(cc43)-c3ccc(-c4ccc6c7ccccc7n(-c7ccc8sc9ccccc9c8c7)c6c4)cc3C53CCCCC3)ccc12.
What is the InChIKey of 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?
The InChIKey is FHJANEFWSQREAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S2/c1-10-28-60(29-11-1)50-30-36(37-21-25-43-41-12-2-6-16-52(41)61(54(43)31-37)38-23-27-58-49(32-38)45-15-5-9-19-57(45)63-58)20-24-40(50)47-35-55-48(34-51(47)60)42-13-3-7-17-53(42)62(55)39-22-26-46-44-14-4-8-18-56(44)64-59(46)33-39/h2-9,12-27,30-35H,1,10-11,28-29H2.
What are the key properties of 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?
5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] has a molecular weight of 853.13 g/mol, XLogP of 17.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-dibenzothiophen-3-yl-9'-(9-dibenzothiophen-2-ylcarbazol-2-yl)spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] is sourced from PubChem (CID 147500737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).