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

C53H39N3S — CID 167353501

IUPAC2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3ccc4c(c3)C3(c5cc6ccccc6cc5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C53H39N3S/c1-2-8-34(9-3-1)50-54-51(35-16-14-33(15-17-35)38-19-21-49-45(28-38)43-12-6-7-13-48(43)57-49)56-52(55-50)39-18-20-42-44-27-36-10-4-5-11-37(36)29-47(44)53(46(42)30-39)40-23-31-22-32(25-40)26-41(53)24-31/h1-21,27-32,40-41H,22-26H2
InChIKeyQUPMQPJCBPILPC-UHFFFAOYSA-N
MW749.98 g/mol
LogP13.78
Rot. Bonds4

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

2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine (PubChem CID 167353501) has the molecular formula C53H39N3S and a molecular weight of 749.98 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
PubChem CID167353501
Molecular FormulaC53H39N3S
Molecular Weight749.98 g/mol
Exact Mass749.29
IUPAC Name2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3ccc4c(c3)C3(c5cc6ccccc6cc5-4)C4CC5CC(C4)CC3C5)n2)cc1
InChIInChI=1S/C53H39N3S/c1-2-8-34(9-3-1)50-54-51(35-16-14-33(15-17-35)38-19-21-49-45(28-38)43-12-6-7-13-48(43)57-49)56-52(55-50)39-18-20-42-44-27-36-10-4-5-11-37(36)29-47(44)53(46(42)30-39)40-23-31-22-32(25-40)26-41(53)24-31/h1-21,27-32,40-41H,22-26H2
InChIKeyQUPMQPJCBPILPC-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-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353856
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803884
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
2,4-diphenyl-6-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-yl-1,3,5-triazine
CID 167353589
2-[4-(7'-dibenzofuran-2-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803633
2-[4-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 168808994
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576
2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164970031
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-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
The IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine (CID 167353501) is 2-(4-dibenzothiophen-2-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-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
The canonical SMILES for 2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3ccc4c(c3)C3(c5cc6ccccc6cc5-4)C4CC5CC(C4)CC3C5)n2)cc1.
What is the InChIKey of 2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
The InChIKey is QUPMQPJCBPILPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3S/c1-2-8-34(9-3-1)50-54-51(35-16-14-33(15-17-35)38-19-21-49-45(28-38)43-12-6-7-13-48(43)57-49)56-52(55-50)39-18-20-42-44-27-36-10-4-5-11-37(36)29-47(44)53(46(42)30-39)40-23-31-22-32(25-40)26-41(53)24-31/h1-21,27-32,40-41H,22-26H2.
What are the key properties of 2-(4-dibenzothiophen-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine?
2-(4-dibenzothiophen-2-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-2-ylphenyl)-4-phenyl-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine is sourced from PubChem (CID 167353501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).