3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole

C47H35NS — CID 144578834

IUPAC3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc(C5C=c6ccc7ccccc7c6=CC5)ccc43)ccc2-c2ccc3sc4c(c3c21)C=CCC4
InChIInChI=1S/C47H35NS/c1-47(2)40-27-32(19-21-35(40)37-22-24-44-45(46(37)47)38-12-6-8-14-43(38)49-44)48-41-13-7-5-11-36(41)39-26-30(18-23-42(39)48)29-17-20-34-31(25-29)16-15-28-9-3-4-10-33(28)34/h3-7,9-13,15-16,18-27,29H,8,14,17H2,1-2H3
InChIKeyPDXRYZIVHOMEFK-UHFFFAOYSA-N
MW645.87 g/mol
LogP11.17
Rot. Bonds2

About 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole

3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole (PubChem CID 144578834) has the molecular formula C47H35NS and a molecular weight of 645.87 g/mol. Its IUPAC name is 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole.

Molecular Properties

Compound Name3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole
PubChem CID144578834
Molecular FormulaC47H35NS
Molecular Weight645.87 g/mol
Exact Mass645.25
IUPAC Name3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc(C5C=c6ccc7ccccc7c6=CC5)ccc43)ccc2-c2ccc3sc4c(c3c21)C=CCC4
InChIInChI=1S/C47H35NS/c1-47(2)40-27-32(19-21-35(40)37-22-24-44-45(46(37)47)38-12-6-8-14-43(38)49-44)48-41-13-7-5-11-36(41)39-26-30(18-23-42(39)48)29-17-20-34-31(25-29)16-15-28-9-3-4-10-33(28)34/h3-7,9-13,15-16,18-27,29H,8,14,17H2,1-2H3
InChIKeyPDXRYZIVHOMEFK-UHFFFAOYSA-N
XLogP11.17
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118099001
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
3-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 137420875
4-dibenzothiophen-1-yl-9-[3-[4-(6,7-dihydrodibenzothiophen-1-yl)carbazol-9-yl]phenyl]carbazole
CID 163518743
2,10-di(carbazol-9-yl)-12,12-dimethyl-5-phenylindeno[1,2-c]carbazole
CID 59147145
3-dibenzofuran-2-yl-9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)-6-(4-phenylphenyl)carbazole
CID 118098960
9-(2,3-dihydrochrysen-2-yl)-3-(9-naphthalen-2-yl-7,8-dihydrocarbazol-3-yl)carbazole
CID 155471818
3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 176786074
9-dibenzothiophen-2-yl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-phenylcarbazol-2-amine
CID 118333375
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
5-[6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)naphthalen-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 122548689

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole?
The IUPAC name of 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole (CID 144578834) is 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole.
What is the SMILES notation for 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole?
The canonical SMILES for 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole is CC1(C)c2cc(-n3c4ccccc4c4cc(C5C=c6ccc7ccccc7c6=CC5)ccc43)ccc2-c2ccc3sc4c(c3c21)C=CCC4.
What is the InChIKey of 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole?
The InChIKey is PDXRYZIVHOMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35NS/c1-47(2)40-27-32(19-21-35(40)37-22-24-44-45(46(37)47)38-12-6-8-14-43(38)49-44)48-41-13-7-5-11-36(41)39-26-30(18-23-42(39)48)29-17-20-34-31(25-29)16-15-28-9-3-4-10-33(28)34/h3-7,9-13,15-16,18-27,29H,8,14,17H2,1-2H3.
What are the key properties of 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole?
3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole has a molecular weight of 645.87 g/mol, XLogP of 11.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydrophenanthren-2-yl)-9-(12,12-dimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiol-10-yl)carbazole is sourced from PubChem (CID 144578834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).