5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene]

C58H34N4OS — CID 129133126

IUPAC5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene]
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cc4c(cc32)c2ccccc2n4-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C58H34N4OS/c1-3-16-35(17-4-1)37-30-31-52-48(32-37)58(46-26-11-13-28-51(46)63-52)45-25-10-7-20-38(45)43-34-50-44(33-47(43)58)39-21-8-12-27-49(39)62(50)57-60-55(36-18-5-2-6-19-36)59-56(61-57)42-24-15-23-41-40-22-9-14-29-53(40)64-54(41)42/h1-34H
InChIKeyBEVINUCPHIGOBN-UHFFFAOYSA-N
MW835.00 g/mol
LogP14.81
Rot. Bonds4

About 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene]

5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene] (PubChem CID 129133126) has the molecular formula C58H34N4OS and a molecular weight of 835.00 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene].

Molecular Properties

Compound Name5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene]
PubChem CID129133126
Molecular FormulaC58H34N4OS
Molecular Weight835.00 g/mol
Exact Mass834.25
IUPAC Name5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene]
SMILESc1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cc4c(cc32)c2ccccc2n4-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
InChIInChI=1S/C58H34N4OS/c1-3-16-35(17-4-1)37-30-31-52-48(32-37)58(46-26-11-13-28-51(46)63-52)45-25-10-7-20-38(45)43-34-50-44(33-47(43)58)39-21-8-12-27-49(39)62(50)57-60-55(36-18-5-2-6-19-36)59-56(61-57)42-24-15-23-41-40-22-9-14-29-53(40)64-54(41)42/h1-34H
InChIKeyBEVINUCPHIGOBN-UHFFFAOYSA-N
XLogP14.81
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.00
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4,6-Bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]-9-spiro[fluorene-9,9'-xanthene]-2-ylcarbazole
CID 139306916
3-[7-[4-[4-[4-[2'-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-1-yl]-7-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 146343210
2'-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]spiro[fluorene-9,9'-xanthene];2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;7-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole;9-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 159010017
3'-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]spiro[fluorene-9,9'-xanthene];2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazine;2-phenyl-4-(4-pyridin-2-ylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazine;7-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 160042667
2'-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]spiro[fluorene-9,9'-xanthene];2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;7-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole;9-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[4-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 161436997
2-Dibenzofuran-2-yl-5-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 67701965
5-[4-[3-[3,5-Bis(4-methoxyphenyl)phenyl]phenyl]-6-carbazol-9-yl-1,3,5-triazin-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 68210902
2-[2,7-Bis[3-(3,5-diphenylphenyl)-5-methoxyphenyl]carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 88917340
(11Z)-20-[4-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]phenyl]-10-methylidene-9-oxa-20-azatetracyclo[11.7.0.03,8.014,19]icosa-1(13),3,5,7,11,14,16,18-octaene
CID 89426642
14-(2,6-Diphenylpyrimidin-4-yl)-5-methoxy-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 89609226
15-(2,6-Diphenylpyrimidin-4-yl)-6-methoxy-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4(9),5,7,12,17,19,21,23,25,27-tridecaene
CID 89609409
18-(2,6-Diphenylpyrimidin-4-yl)-5-methoxy-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.022,27]octacosa-1(17),2(10),3(8),4,6,11,13,15,19(28),20,22,24,26-tridecaene
CID 89609561

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene]?
The IUPAC name of 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene] (CID 129133126) is 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene].
What is the SMILES notation for 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene]?
The canonical SMILES for 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene] is c1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3cc4c(cc32)c2ccccc2n4-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.
What is the InChIKey of 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene]?
The InChIKey is BEVINUCPHIGOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4OS/c1-3-16-35(17-4-1)37-30-31-52-48(32-37)58(46-26-11-13-28-51(46)63-52)45-25-10-7-20-38(45)43-34-50-44(33-47(43)58)39-21-8-12-27-49(39)62(50)57-60-55(36-18-5-2-6-19-36)59-56(61-57)42-24-15-23-41-40-22-9-14-29-53(40)64-54(41)42/h1-34H.
What are the key properties of 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene]?
5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene] has a molecular weight of 835.00 g/mol, XLogP of 14.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2'-phenylspiro[indeno[1,2-b]carbazole-11,9'-xanthene] is sourced from PubChem (CID 129133126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).