2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline

C48H36N2S — CID 168803726

IUPAC2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)-c2c(-c4ccc5c(c4)sc4ccccc45)cccc2C32C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C48H36N2S/c1-2-9-30(10-3-1)46-47(50-42-15-6-5-14-41(42)49-46)32-18-20-39-38(26-32)45-35(31-17-19-37-36-11-4-7-16-43(36)51-44(37)27-31)12-8-13-40(45)48(39)33-22-28-21-29(24-33)25-34(48)23-28/h1-20,26-29,33-34H,21-25H2
InChIKeyQBZVWBPWLGUOJQ-UHFFFAOYSA-N
MW672.90 g/mol
LogP12.72
Rot. Bonds3

About 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline

2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline (PubChem CID 168803726) has the molecular formula C48H36N2S and a molecular weight of 672.90 g/mol. Its IUPAC name is 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline.

Molecular Properties

Compound Name2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline
PubChem CID168803726
Molecular FormulaC48H36N2S
Molecular Weight672.90 g/mol
Exact Mass672.26
IUPAC Name2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline
SMILESc1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)-c2c(-c4ccc5c(c4)sc4ccccc45)cccc2C32C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C48H36N2S/c1-2-9-30(10-3-1)46-47(50-42-15-6-5-14-41(42)49-46)32-18-20-39-38(26-32)45-35(31-17-19-37-36-11-4-7-16-43(36)51-44(37)27-31)12-8-13-40(45)48(39)33-22-28-21-29(24-33)25-34(48)23-28/h1-20,26-29,33-34H,21-25H2
InChIKeyQBZVWBPWLGUOJQ-UHFFFAOYSA-N
XLogP12.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576
2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole
CID 168803830
N-(9,9-dimethylfluoren-2-yl)-N-(5'-phenylspiro[adamantane-2,9'-fluorene]-3'-yl)dibenzothiophen-3-amine
CID 170085177
2-(3-dibenzothiophen-1-ylphenyl)-4-[5'-(4-isocyanophenyl)spiro[adamantane-2,9'-fluorene]-3'-yl]-6-phenylpyridine
CID 168798656
3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene
CID 168803759
2-(10-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylanthracen-9-yl)dibenzothiophene
CID 167008835
2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline
CID 168803632
2-[4-(6'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-1'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168803630
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
N,N-bis(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N,N-bis(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-2-amine
CID 159214980
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440

Frequently Asked Questions

What is the IUPAC name of 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline?
The IUPAC name of 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline (CID 168803726) is 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline.
What is the SMILES notation for 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline?
The canonical SMILES for 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline is c1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)-c2c(-c4ccc5c(c4)sc4ccccc45)cccc2C32C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline?
The InChIKey is QBZVWBPWLGUOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2S/c1-2-9-30(10-3-1)46-47(50-42-15-6-5-14-41(42)49-46)32-18-20-39-38(26-32)45-35(31-17-19-37-36-11-4-7-16-43(36)51-44(37)27-31)12-8-13-40(45)48(39)33-22-28-21-29(24-33)25-34(48)23-28/h1-20,26-29,33-34H,21-25H2.
What are the key properties of 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline?
2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline has a molecular weight of 672.90 g/mol, XLogP of 12.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline is sourced from PubChem (CID 168803726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).