2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine

C53H39N3S — CID 167353856

IUPAC2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc4c(c3)C3(c5cc6ccccc6cc5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C53H39N3S/c1-2-9-34(10-3-1)50-54-51(35-19-17-33(18-20-35)41-14-8-15-44-43-13-6-7-16-48(43)57-49(41)44)56-52(55-50)38-21-22-42-45-28-36-11-4-5-12-37(36)29-47(45)53(46(42)30-38)39-24-31-23-32(26-39)27-40(53)25-31/h1-22,28-32,39-40H,23-27H2
InChIKeyDZWBBOLWWRNNHF-UHFFFAOYSA-N
MW749.98 g/mol
LogP13.78
Rot. Bonds4

About 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine

2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine (PubChem CID 167353856) has the molecular formula C53H39N3S and a molecular weight of 749.98 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
PubChem CID167353856
Molecular FormulaC53H39N3S
Molecular Weight749.98 g/mol
Exact Mass749.29
IUPAC Name2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc4c(c3)C3(c5cc6ccccc6cc5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C53H39N3S/c1-2-9-34(10-3-1)50-54-51(35-19-17-33(18-20-35)41-14-8-15-44-43-13-6-7-16-48(43)57-49(41)44)56-52(55-50)38-21-22-42-45-28-36-11-4-5-12-37(36)29-47(45)53(46(42)30-38)39-24-31-23-32(26-39)27-40(53)25-31/h1-22,28-32,39-40H,23-27H2
InChIKeyDZWBBOLWWRNNHF-UHFFFAOYSA-N
XLogP13.78
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.98
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353501
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 167268464
7'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-b]pyridine]
CID 167268672
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2,4-di(dibenzofuran-4-yl)-6-(7'-dibenzothiophen-4-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-1,3,5-triazine
CID 168803803
2'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];4-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164976675
4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
CID 164819318
2-(4-dibenzothiophen-4-ylphenyl)-4-(7',7'-dimethylspiro[adamantane-2,13'-indeno[1,2-c]thioxanthene]-2'-yl)-6-phenyl-1,3,5-triazine
CID 168834845
8'-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,5'-indeno[1,2-c]pyridine]
CID 167268572
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine (CID 167353856) is 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine.
What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc4c(c3)C3(c5cc6ccccc6cc5-4)C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
The InChIKey is DZWBBOLWWRNNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3S/c1-2-9-34(10-3-1)50-54-51(35-19-17-33(18-20-35)41-14-8-15-44-43-13-6-7-16-48(43)57-49(41)44)56-52(55-50)38-21-22-42-45-28-36-11-4-5-12-37(36)29-47(45)53(46(42)30-38)39-24-31-23-32(26-39)27-40(53)25-31/h1-22,28-32,39-40H,23-27H2.
What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine has a molecular weight of 749.98 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine is sourced from PubChem (CID 167353856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).