5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole

C45H29NS2 — CID 170279174

IUPAC5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc5sc6cc(-c7ccc8c(c7)sc7ccccc78)ccc6c5c4)c3cc21
InChIInChI=1S/C45H29NS2/c1-45(2)37-12-6-3-9-29(37)34-24-35-30-10-4-7-13-39(30)46(40(35)25-38(34)45)28-17-20-42-36(23-28)33-19-16-27(22-44(33)48-42)26-15-18-32-31-11-5-8-14-41(31)47-43(32)21-26/h3-25H,1-2H3
InChIKeyKZXYAEQUORBJSH-UHFFFAOYSA-N
MW647.87 g/mol
LogP13.49
Rot. Bonds2

About 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole

5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 170279174) has the molecular formula C45H29NS2 and a molecular weight of 647.87 g/mol. Its IUPAC name is 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID170279174
Molecular FormulaC45H29NS2
Molecular Weight647.87 g/mol
Exact Mass647.17
IUPAC Name5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc5sc6cc(-c7ccc8c(c7)sc7ccccc78)ccc6c5c4)c3cc21
InChIInChI=1S/C45H29NS2/c1-45(2)37-12-6-3-9-29(37)34-24-35-30-10-4-7-13-39(30)46(40(35)25-38(34)45)28-17-20-42-36(23-28)33-19-16-27(22-44(33)48-42)26-15-18-32-31-11-5-8-14-41(31)47-43(32)21-26/h3-25H,1-2H3
InChIKeyKZXYAEQUORBJSH-UHFFFAOYSA-N
XLogP13.49
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.87
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 89492523
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-3-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223615
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
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
3-[9-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-9-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099006
5-(6-dibenzothiophen-1-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 146533076
5-[2-(4-dibenzothiophen-2-ylphenyl)-4-(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126592258
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
9-(7-dibenzothiophen-2-yldibenzothiophen-2-yl)carbazole
CID 170278398
15-[4-(4-carbazol-9-ylphenyl)phenyl]-11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene;15-(4-carbazol-9-ylphenyl)-11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene;15-(4-dibenzothiophen-2-ylphenyl)-11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene;15-(4-dibenzothiophen-4-ylphenyl)-11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene;15-dibenzothiophen-3-yl-11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene;15-[3,5-di(carbazol-9-yl)phenyl]-11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene;11,11,19,19-tetramethyl-15-[4-(9-phenylcarbazol-3-yl)phenyl]-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene;11,11,19,19-tetramethyl-15-(8-phenyldibenzofuran-2-yl)-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene
CID 159078168

Frequently Asked Questions

What is the IUPAC name of 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole (CID 170279174) is 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc5sc6cc(-c7ccc8c(c7)sc7ccccc78)ccc6c5c4)c3cc21.
What is the InChIKey of 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is KZXYAEQUORBJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29NS2/c1-45(2)37-12-6-3-9-29(37)34-24-35-30-10-4-7-13-39(30)46(40(35)25-38(34)45)28-17-20-42-36(23-28)33-19-16-27(22-44(33)48-42)26-15-18-32-31-11-5-8-14-41(31)47-43(32)21-26/h3-25H,1-2H3.
What are the key properties of 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole?
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 647.87 g/mol, XLogP of 13.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 170279174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).