4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole

C50H35NS2 — CID 118860706

IUPAC4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole
SMILESCC12C=CC=CC1N(c1ccccc1)c1c(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4Sc4ccc(-c5ccccc5)cc43)cccc12
InChIInChI=1S/C50H35NS2/c1-49-30-13-12-25-47(49)51(36-17-6-3-7-18-36)48-37(19-14-22-41(48)49)35-26-28-40-46(32-35)53-44-24-11-9-21-39(44)50(40)38-20-8-10-23-43(38)52-45-29-27-34(31-42(45)50)33-15-4-2-5-16-33/h2-32,47H,1H3
InChIKeyHAOWBIQOBFJFSG-UHFFFAOYSA-N
MW713.97 g/mol
LogP13.24
Rot. Bonds3

About 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole

4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole (PubChem CID 118860706) has the molecular formula C50H35NS2 and a molecular weight of 713.97 g/mol. Its IUPAC name is 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole.

Molecular Properties

Compound Name4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole
PubChem CID118860706
Molecular FormulaC50H35NS2
Molecular Weight713.97 g/mol
Exact Mass713.22
IUPAC Name4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole
SMILESCC12C=CC=CC1N(c1ccccc1)c1c(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4Sc4ccc(-c5ccccc5)cc43)cccc12
InChIInChI=1S/C50H35NS2/c1-49-30-13-12-25-47(49)51(36-17-6-3-7-18-36)48-37(19-14-22-41(48)49)35-26-28-40-46(32-35)53-44-24-11-9-21-39(44)50(40)38-20-8-10-23-43(38)52-45-29-27-34(31-42(45)50)33-15-4-2-5-16-33/h2-32,47H,1H3
InChIKeyHAOWBIQOBFJFSG-UHFFFAOYSA-N
XLogP13.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.97
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957
9-phenyl-3-(3-phenyl-9,9'-spirobi[thioxanthene]-2'-yl)carbazole
CID 118698300
9-phenyl-3-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698297
1',5'-diphenyl-9,9'-spirobi[thioxanthene];1,6-diphenyl-9,9'-spirobi[thioxanthene];2',5'-diphenyl-9,9'-spirobi[thioxanthene];2,6-diphenyl-9,9'-spirobi[thioxanthene];2',7'-diphenyl-9,9'-spirobi[thioxanthene];3,5-diphenyl-9,9'-spirobi[thioxanthene];3,6-diphenyl-9,9'-spirobi[thioxanthene];4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 162076830
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
1,1'-diphenyl-9,9'-spirobi[thioxanthene];1',2-diphenyl-9,9'-spirobi[thioxanthene];1',3-diphenyl-9,9'-spirobi[thioxanthene];1,4'-diphenyl-9,9'-spirobi[thioxanthene];2,2'-diphenyl-9,9'-spirobi[thioxanthene];bis(2',3-diphenyl-9,9'-spirobi[thioxanthene]);3,3'-diphenyl-9,9'-spirobi[thioxanthene]
CID 160734035
9-phenyl-2-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698311
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
CID 118698357
1',7'-diphenyl-9,9'-spirobi[thioxanthene];1',8'-diphenyl-9,9'-spirobi[thioxanthene]
CID 159876269
3,3',6,6'-tetraphenyl-9,9'-spirobi[thioxanthene]
CID 118698488
9-phenyl-2-(4-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole;9-phenyl-3-(1-phenyl-9,9'-spirobi[thioxanthene]-1'-yl)carbazole;9-phenyl-3-(2-phenyl-9,9'-spirobi[thioxanthene]-1'-yl)carbazole;9-phenyl-3-(3-phenyl-9,9'-spirobi[thioxanthene]-1'-yl)carbazole
CID 158222915

Frequently Asked Questions

What is the IUPAC name of 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole?
The IUPAC name of 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole (CID 118860706) is 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole.
What is the SMILES notation for 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole?
The canonical SMILES for 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole is CC12C=CC=CC1N(c1ccccc1)c1c(-c3ccc4c(c3)Sc3ccccc3C43c4ccccc4Sc4ccc(-c5ccccc5)cc43)cccc12.
What is the InChIKey of 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole?
The InChIKey is HAOWBIQOBFJFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35NS2/c1-49-30-13-12-25-47(49)51(36-17-6-3-7-18-36)48-37(19-14-22-41(48)49)35-26-28-40-46(32-35)53-44-24-11-9-21-39(44)50(40)38-20-8-10-23-43(38)52-45-29-27-34(31-42(45)50)33-15-4-2-5-16-33/h2-32,47H,1H3.
What are the key properties of 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole?
4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole has a molecular weight of 713.97 g/mol, XLogP of 13.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4b-methyl-9-phenyl-1-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)-8aH-carbazole is sourced from PubChem (CID 118860706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).