9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole

C49H35NS2 — CID 134527572

IUPAC9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole
SMILESC1=CC2=C(CC1)C1(C3=C(C=C(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)CC3)Sc3ccccc31)c1c(cccc1-c1ccccc1)S2
InChIInChI=1S/C49H35NS2/c1-3-14-32(15-4-1)36-19-13-25-46-48(36)49(39-20-8-11-23-44(39)51-46)40-21-9-12-24-45(40)52-47-31-34(27-29-41(47)49)33-26-28-38-37-18-7-10-22-42(37)50(43(38)30-33)35-16-5-2-6-17-35/h1-7,9-19,21-26,28,30-31H,8,20,27,29H2
InChIKeyZSHCXKUGQBRONE-UHFFFAOYSA-N
MW701.96 g/mol
LogP13.68
Rot. Bonds3

About 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole

9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole (PubChem CID 134527572) has the molecular formula C49H35NS2 and a molecular weight of 701.96 g/mol. Its IUPAC name is 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole.

Molecular Properties

Compound Name9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole
PubChem CID134527572
Molecular FormulaC49H35NS2
Molecular Weight701.96 g/mol
Exact Mass701.22
IUPAC Name9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole
SMILESC1=CC2=C(CC1)C1(C3=C(C=C(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)CC3)Sc3ccccc31)c1c(cccc1-c1ccccc1)S2
InChIInChI=1S/C49H35NS2/c1-3-14-32(15-4-1)36-19-13-25-46-48(36)49(39-20-8-11-23-44(39)51-46)40-21-9-12-24-45(40)52-47-31-34(27-29-41(47)49)33-26-28-38-37-18-7-10-22-42(37)50(43(38)30-33)35-16-5-2-6-17-35/h1-7,9-19,21-26,28,30-31H,8,20,27,29H2
InChIKeyZSHCXKUGQBRONE-UHFFFAOYSA-N
XLogP13.68
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-phenyl-3-(1-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698293
9-phenyl-1-(8-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698347
9-phenyl-2-(6-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698345
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
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-2-(6-phenyl-9,9'-spirobi[thioxanthene]-2-yl)carbazole
CID 118698357
9-phenyl-1-(6-phenyl-9,9'-spirobi[thioxanthene]-1-yl)carbazole
CID 118698352
9-phenyl-2-(25-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,9,11,13,15,17,19,25-undecaen-3-yl)carbazole
CID 118860972
(6'Z,8'Z)-10',14'-diphenylspiro[1,2-dihydrothioxanthene-9,18'-10,14-diazahexacyclo[13.11.0.02,13.04,11.017,25.019,24]hexacosa-1(26),2(13),3,6,8,11,15,17(25),19,21,23-undecaene]
CID 138548122
1-(1',4'-diphenyl-9,9'-spirobi[thioxanthene]-1-yl)-9-phenylcarbazole
CID 118698639
9-phenyl-3-(3-phenyl-9,9'-spirobi[thioxanthene]-2'-yl)carbazole
CID 118698300

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole?
The IUPAC name of 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole (CID 134527572) is 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole.
What is the SMILES notation for 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole?
The canonical SMILES for 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole is C1=CC2=C(CC1)C1(C3=C(C=C(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)CC3)Sc3ccccc31)c1c(cccc1-c1ccccc1)S2.
What is the InChIKey of 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole?
The InChIKey is ZSHCXKUGQBRONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35NS2/c1-3-14-32(15-4-1)36-19-13-25-46-48(36)49(39-20-8-11-23-44(39)51-46)40-21-9-12-24-45(40)52-47-31-34(27-29-41(47)49)33-26-28-38-37-18-7-10-22-42(37)50(43(38)30-33)35-16-5-2-6-17-35/h1-7,9-19,21-26,28,30-31H,8,20,27,29H2.
What are the key properties of 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole?
9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole has a molecular weight of 701.96 g/mol, XLogP of 13.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-(8-phenyl-9,9'-spirobi[1,2-dihydrothioxanthene]-3'-yl)carbazole is sourced from PubChem (CID 134527572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).