4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole

C48H32N2S2 — CID 118860869

IUPAC4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole
SMILESC1=CCNC(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3Sc3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc32)=C1
InChIInChI=1S/C48H32N2S2/c1-2-13-33(14-3-1)50-41-20-7-4-15-35(41)47-34(16-12-21-42(47)50)31-24-26-38-45(29-31)51-43-22-8-5-17-36(43)48(38)37-18-6-9-23-44(37)52-46-30-32(25-27-39(46)48)40-19-10-11-28-49-40/h1-27,29-30,49H,28H2
InChIKeyMZNRVLZWHOPKIU-UHFFFAOYSA-N
MW700.93 g/mol
LogP12.26
Rot. Bonds3

About 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole

4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole (PubChem CID 118860869) has the molecular formula C48H32N2S2 and a molecular weight of 700.93 g/mol. Its IUPAC name is 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole
PubChem CID118860869
Molecular FormulaC48H32N2S2
Molecular Weight700.93 g/mol
Exact Mass700.20
IUPAC Name4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole
SMILESC1=CCNC(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3Sc3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc32)=C1
InChIInChI=1S/C48H32N2S2/c1-2-13-33(14-3-1)50-41-20-7-4-15-35(41)47-34(16-12-21-42(47)50)31-24-26-38-45(29-31)51-43-22-8-5-17-36(43)48(38)37-18-6-9-23-44(37)52-46-30-32(25-27-39(46)48)40-19-10-11-28-49-40/h1-27,29-30,49H,28H2
InChIKeyMZNRVLZWHOPKIU-UHFFFAOYSA-N
XLogP12.26
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 512.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole
CID 118861080
9-phenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698376
9-phenyl-4-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-2'-yl)carbazole
CID 118698418
3-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4-yl]-9-phenylcarbazole
CID 118860801
9-phenyl-4-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698412
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698345
9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698347
9-phenyl-3-(5'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698364
9-phenyl-2-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698311
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
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
CID 118698357

Frequently Asked Questions

What is the IUPAC name of 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole?
The IUPAC name of 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole (CID 118860869) is 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole?
The canonical SMILES for 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole is C1=CCNC(c2ccc3c(c2)Sc2ccccc2C32c3ccccc3Sc3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)ccc32)=C1.
What is the InChIKey of 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole?
The InChIKey is MZNRVLZWHOPKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S2/c1-2-13-33(14-3-1)50-41-20-7-4-15-35(41)47-34(16-12-21-42(47)50)31-24-26-38-45(29-31)51-43-22-8-5-17-36(43)48(38)37-18-6-9-23-44(37)52-46-30-32(25-27-39(46)48)40-19-10-11-28-49-40/h1-27,29-30,49H,28H2.
What are the key properties of 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole?
4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole has a molecular weight of 700.93 g/mol, XLogP of 12.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3'-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118860869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).