3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole

C45H35NS — CID 144578826

IUPAC3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccc(C5=CC=CCC5)cc4c4cc(-c5ccccc5)ccc43)ccc2-c2ccc3sc4c(c3c21)C=CCC4
InChIInChI=1S/C45H35NS/c1-45(2)38-27-32(19-20-33(38)34-21-24-42-43(44(34)45)35-15-9-10-16-41(35)47-42)46-39-22-17-30(28-11-5-3-6-12-28)25-36(39)37-26-31(18-23-40(37)46)29-13-7-4-8-14-29/h3-7,9,11-13,15,17-27H,8,10,14,16H2,1-2H3
InChIKeyDILWNTLAXLVTTE-UHFFFAOYSA-N
MW621.85 g/mol
LogP12.66
Rot. Bonds3

About 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole

3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole (PubChem CID 144578826) has the molecular formula C45H35NS and a molecular weight of 621.85 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole
PubChem CID144578826
Molecular FormulaC45H35NS
Molecular Weight621.85 g/mol
Exact Mass621.25
IUPAC Name3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccc(C5=CC=CCC5)cc4c4cc(-c5ccccc5)ccc43)ccc2-c2ccc3sc4c(c3c21)C=CCC4
InChIInChI=1S/C45H35NS/c1-45(2)38-27-32(19-20-33(38)34-21-24-42-43(44(34)45)35-15-9-10-16-41(35)47-42)46-39-22-17-30(28-11-5-3-6-12-28)25-36(39)37-26-31(18-23-40(37)46)29-13-7-4-8-14-29/h3-7,9,11-13,15,17-27H,8,10,14,16H2,1-2H3
InChIKeyDILWNTLAXLVTTE-UHFFFAOYSA-N
XLogP12.66
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.85
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole
CID 144578834
3-dibenzofuran-2-yl-9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-(4-phenylphenyl)carbazole
CID 118098960
3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099001
9-(9,9-dimethyl-7-phenylfluoren-2-yl)-3,6-diphenylcarbazole
CID 118475086
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 159745382
4-[9-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 166723492
3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)carbazol-2-yl]-9-(4-phenylphenyl)carbazole
CID 118099028
9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-phenanthren-2-yl-6-(4-phenylphenyl)carbazole
CID 118098873
9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-(9,9-dimethylfluoren-2-yl)carbazole;9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-(9,9-dimethylfluoren-2-yl)-6-phenylcarbazole;9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3-(9,9-dimethylfluoren-2-yl)-6-(4-phenylphenyl)carbazole
CID 160530149
3-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-6,9-diphenylcarbazole
CID 118099089

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole (CID 144578826) is 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole is CC1(C)c2cc(-n3c4ccc(C5=CC=CCC5)cc4c4cc(-c5ccccc5)ccc43)ccc2-c2ccc3sc4c(c3c21)C=CCC4.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole?
The InChIKey is DILWNTLAXLVTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35NS/c1-45(2)38-27-32(19-20-33(38)34-21-24-42-43(44(34)45)35-15-9-10-16-41(35)47-42)46-39-22-17-30(28-11-5-3-6-12-28)25-36(39)37-26-31(18-23-40(37)46)29-13-7-4-8-14-29/h3-7,9,11-13,15,17-27H,8,10,14,16H2,1-2H3.
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole?
3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole has a molecular weight of 621.85 g/mol, XLogP of 12.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yl-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)-6-phenylcarbazole is sourced from PubChem (CID 144578826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).