2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine

C49H38N2O4S2 — CID 132938793

IUPAC2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4-3)c3ccsc3-c3sccc32)cc1
InChIInChI=1S/C49H38N2O4S2/c1-52-37-15-5-31(6-16-37)50(32-7-17-38(53-2)18-8-32)35-13-23-41-42-24-14-36(51(33-9-19-39(54-3)20-10-33)34-11-21-40(55-4)22-12-34)30-46(42)49(45(41)29-35)43-25-27-56-47(43)48-44(49)26-28-57-48/h5-30H,1-4H3
InChIKeyGHJLWHZCWPAJFL-UHFFFAOYSA-N
MW782.99 g/mol
LogP13.13
Rot. Bonds10

About 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine

2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine (PubChem CID 132938793) has the molecular formula C49H38N2O4S2 and a molecular weight of 782.99 g/mol. Its IUPAC name is 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine.

Molecular Properties

Compound Name2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine
PubChem CID132938793
Molecular FormulaC49H38N2O4S2
Molecular Weight782.99 g/mol
Exact Mass782.23
IUPAC Name2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4-3)c3ccsc3-c3sccc32)cc1
InChIInChI=1S/C49H38N2O4S2/c1-52-37-15-5-31(6-16-37)50(32-7-17-38(53-2)18-8-32)35-13-23-41-42-24-14-36(51(33-9-19-39(54-3)20-10-33)34-11-21-40(55-4)22-12-34)30-46(42)49(45(41)29-35)43-25-27-56-47(43)48-44(49)26-28-57-48/h5-30H,1-4H3
InChIKeyGHJLWHZCWPAJFL-UHFFFAOYSA-N
XLogP13.13
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine?
The IUPAC name of 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine (CID 132938793) is 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine.
What is the SMILES notation for 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine?
The canonical SMILES for 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine is COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4-3)c3ccsc3-c3sccc32)cc1.
What is the InChIKey of 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine?
The InChIKey is GHJLWHZCWPAJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2O4S2/c1-52-37-15-5-31(6-16-37)50(32-7-17-38(53-2)18-8-32)35-13-23-41-42-24-14-36(51(33-9-19-39(54-3)20-10-33)34-11-21-40(55-4)22-12-34)30-46(42)49(45(41)29-35)43-25-27-56-47(43)48-44(49)26-28-57-48/h5-30H,1-4H3.
What are the key properties of 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine?
2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine has a molecular weight of 782.99 g/mol, XLogP of 13.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',2-N',7-N',7-N'-tetrakis(4-methoxyphenyl)spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-fluorene]-2',7'-diamine is sourced from PubChem (CID 132938793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).