2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine

C55H37N3OS — CID 146495858

IUPAC2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)sc6ccccc67)n5)cc4)cc32)c2ccccc21
InChIInChI=1S/C55H37N3OS/c1-54(2)41-17-7-9-19-43(41)55(44-20-10-8-18-42(44)54)45-21-11-12-22-47(45)59-48-31-29-37(32-46(48)55)34-24-26-36(27-25-34)52-56-51(35-14-4-3-5-15-35)57-53(58-52)38-28-30-40-39-16-6-13-23-49(39)60-50(40)33-38/h3-33H,1-2H3
InChIKeyVXTITQKERHJKAN-UHFFFAOYSA-N
MW787.99 g/mol
LogP14.04
Rot. Bonds4

About 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 146495858) has the molecular formula C55H37N3OS and a molecular weight of 787.99 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID146495858
Molecular FormulaC55H37N3OS
Molecular Weight787.99 g/mol
Exact Mass787.27
IUPAC Name2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)sc6ccccc67)n5)cc4)cc32)c2ccccc21
InChIInChI=1S/C55H37N3OS/c1-54(2)41-17-7-9-19-43(41)55(44-20-10-8-18-42(44)54)45-21-11-12-22-47(45)59-48-31-29-37(32-46(48)55)34-24-26-36(27-25-34)52-56-51(35-14-4-3-5-15-35)57-53(58-52)38-28-30-40-39-16-6-13-23-49(39)60-50(40)33-38/h3-33H,1-2H3
InChIKeyVXTITQKERHJKAN-UHFFFAOYSA-N
XLogP14.04
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.99
LogP ≤ 514.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine
CID 146495613
2-dibenzothiophen-3-yl-4-[3-[7'-[3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155304052
2,4-diphenyl-6-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-9-yl-1,3,5-triazine
CID 167340545
2-dibenzothiophen-3-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575083
4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137388664
2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995664
4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388531
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995808
2,4-diphenyl-6-[3-(3-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 148983450
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-3'-yl-1,3,5-triazine
CID 167340503
2-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138573899
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 146495858) is 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3Oc3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)sc6ccccc67)n5)cc4)cc32)c2ccccc21.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is VXTITQKERHJKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3OS/c1-54(2)41-17-7-9-19-43(41)55(44-20-10-8-18-42(44)54)45-21-11-12-22-47(45)59-48-31-29-37(32-46(48)55)34-24-26-36(27-25-34)52-56-51(35-14-4-3-5-15-35)57-53(58-52)38-28-30-40-39-16-6-13-23-49(39)60-50(40)33-38/h3-33H,1-2H3.
What are the key properties of 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 787.99 g/mol, XLogP of 14.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 146495858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).