9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole

C49H31NS2 — CID 118698357

IUPAC9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
SMILESc1ccc(-c2ccc3c(c2)Sc2ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C49H31NS2/c1-3-13-32(14-4-1)35-24-27-41-48(31-35)52-47-28-25-33(29-42(47)49(41)39-18-8-11-21-45(39)51-46-22-12-9-19-40(46)49)34-23-26-38-37-17-7-10-20-43(37)50(44(38)30-34)36-15-5-2-6-16-36/h1-31H
InChIKeyXVACFIXWTPCFRQ-UHFFFAOYSA-N
MW697.93 g/mol
LogP13.43
Rot. Bonds3

About 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole

9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole (PubChem CID 118698357) has the molecular formula C49H31NS2 and a molecular weight of 697.93 g/mol. Its IUPAC name is 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole.

Molecular Properties

Compound Name9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
PubChem CID118698357
Molecular FormulaC49H31NS2
Molecular Weight697.93 g/mol
Exact Mass697.19
IUPAC Name9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
SMILESc1ccc(-c2ccc3c(c2)Sc2ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc2C32c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C49H31NS2/c1-3-13-32(14-4-1)35-24-27-41-48(31-35)52-47-28-25-33(29-42(47)49(41)39-18-8-11-21-45(39)51-46-22-12-9-19-40(46)49)34-23-26-38-37-17-7-10-20-43(37)50(44(38)30-34)36-15-5-2-6-16-36/h1-31H
InChIKeyXVACFIXWTPCFRQ-UHFFFAOYSA-N
XLogP13.43
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-phenyl-2-(2'-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698311
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698345
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-(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
2,6-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698152
9-phenyl-2-[7-(9-phenylcarbazol-2-yl)thianthren-2-yl]carbazole
CID 156634440
9-phenyl-1-(7'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698641
9-phenyl-1-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole;9-phenyl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole;9-phenyl-1-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole;9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 161398327
9-phenyl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-1-yl)carbazole
CID 118698352
9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 166737994
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139965

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole?
The IUPAC name of 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole (CID 118698357) is 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole.
What is the SMILES notation for 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole?
The canonical SMILES for 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole is c1ccc(-c2ccc3c(c2)Sc2ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc2C32c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole?
The InChIKey is XVACFIXWTPCFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NS2/c1-3-13-32(14-4-1)35-24-27-41-48(31-35)52-47-28-25-33(29-42(47)49(41)39-18-8-11-21-45(39)51-46-22-12-9-19-40(46)49)34-23-26-38-37-17-7-10-20-43(37)50(44(38)30-34)36-15-5-2-6-16-36/h1-31H.
What are the key properties of 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole?
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole has a molecular weight of 697.93 g/mol, XLogP of 13.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole is sourced from PubChem (CID 118698357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).