2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine

C51H36N2OS2 — CID 159535140

IUPAC2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc4c3Oc3ccccc3S4)ccc21
InChIInChI=1S/C51H36N2OS2/c1-51(2)41-23-11-9-20-37(41)40-30-35(28-29-42(40)51)52(33-16-5-3-6-17-33)44-31-36(32-48-49(44)54-45-25-12-14-27-47(45)55-48)53(34-18-7-4-8-19-34)43-24-15-22-39-38-21-10-13-26-46(38)56-50(39)43/h3-32H,1-2H3
InChIKeyWQTSCZKBZXTOKV-UHFFFAOYSA-N
MW757.00 g/mol
LogP15.56
Rot. Bonds6

About 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine

2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine (PubChem CID 159535140) has the molecular formula C51H36N2OS2 and a molecular weight of 757.00 g/mol. Its IUPAC name is 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine.

Molecular Properties

Compound Name2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine
PubChem CID159535140
Molecular FormulaC51H36N2OS2
Molecular Weight757.00 g/mol
Exact Mass756.23
IUPAC Name2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc4c3Oc3ccccc3S4)ccc21
InChIInChI=1S/C51H36N2OS2/c1-51(2)41-23-11-9-20-37(41)40-30-35(28-29-42(40)51)52(33-16-5-3-6-17-33)44-31-36(32-48-49(44)54-45-25-12-14-27-47(45)55-48)53(34-18-7-4-8-19-34)43-24-15-22-39-38-21-10-13-26-46(38)56-50(39)43/h3-32H,1-2H3
InChIKeyWQTSCZKBZXTOKV-UHFFFAOYSA-N
XLogP15.56
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.00
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 129085176
7-bromo-N-(9,9-dimethylfluoren-3-yl)-N-phenyldibenzothiophen-4-amine
CID 129194645
N-(9,9-dimethyl-1-phenylfluoren-3-yl)-N-phenyldibenzothiophen-4-amine
CID 167197274
N-dibenzothiophen-4-yl-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-thioxanthene]-2'-amine
CID 163492008
N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-16-amine
CID 138581679
N-(7,7-dimethylbenzo[c]fluoren-5-yl)-N-phenyldibenzothiophen-4-amine
CID 90129132
2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine
CID 167178046
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476738
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170044096
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 139568162
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 167176515
N-(9,9-dimethylfluoren-3-yl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168790195

Frequently Asked Questions

What is the IUPAC name of 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine?
The IUPAC name of 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine (CID 159535140) is 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine.
What is the SMILES notation for 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine?
The canonical SMILES for 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc4c3Oc3ccccc3S4)ccc21.
What is the InChIKey of 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine?
The InChIKey is WQTSCZKBZXTOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2OS2/c1-51(2)41-23-11-9-20-37(41)40-30-35(28-29-42(40)51)52(33-16-5-3-6-17-33)44-31-36(32-48-49(44)54-45-25-12-14-27-47(45)55-48)53(34-18-7-4-8-19-34)43-24-15-22-39-38-21-10-13-26-46(38)56-50(39)43/h3-32H,1-2H3.
What are the key properties of 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine?
2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine has a molecular weight of 757.00 g/mol, XLogP of 15.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-dibenzothiophen-4-yl-4-N-(9,9-dimethylfluoren-3-yl)-2-N,4-N-diphenylphenoxathiine-2,4-diamine is sourced from PubChem (CID 159535140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).