10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]

C53H33NSSi — CID 177278326

IUPAC10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]
SMILESc1ccc2c(c1)Sc1ccccc1C21c2ccccc2N(c2ccc3c(c2)[Si]2(c4ccccc4-c4ccccc42)c2cc4ccccc4cc2-3)c2ccccc21
InChIInChI=1S/C53H33NSSi/c1-2-16-35-32-51-40(31-34(35)15-1)39-30-29-36(33-52(39)56(51)49-27-13-3-17-37(49)38-18-4-14-28-50(38)56)54-45-23-9-5-19-41(45)53(42-20-6-10-24-46(42)54)43-21-7-11-25-47(43)55-48-26-12-8-22-44(48)53/h1-33H
InChIKeyGTFUROWZRPTINE-UHFFFAOYSA-N
MW744.01 g/mol
LogP10.81
Rot. Bonds1

About 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]

10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene] (PubChem CID 177278326) has the molecular formula C53H33NSSi and a molecular weight of 744.01 g/mol. Its IUPAC name is 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene].

Molecular Properties

Compound Name10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]
PubChem CID177278326
Molecular FormulaC53H33NSSi
Molecular Weight744.01 g/mol
Exact Mass743.21
IUPAC Name10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]
SMILESc1ccc2c(c1)Sc1ccccc1C21c2ccccc2N(c2ccc3c(c2)[Si]2(c4ccccc4-c4ccccc42)c2cc4ccccc4cc2-3)c2ccccc21
InChIInChI=1S/C53H33NSSi/c1-2-16-35-32-51-40(31-34(35)15-1)39-30-29-36(33-52(39)56(51)49-27-13-3-17-37(49)38-18-4-14-28-50(38)56)54-45-23-9-5-19-41(45)53(42-20-6-10-24-46(42)54)43-21-7-11-25-47(43)55-48-26-12-8-22-44(48)53/h1-33H
InChIKeyGTFUROWZRPTINE-UHFFFAOYSA-N
XLogP10.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.01
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

10-spiro[benzo[b][1]benzosilole-5,7'-naphtho[2,1-b][1]benzosilole]-3-ylspiro[acridine-9,9'-thioxanthene]
CID 177278006
10-spiro[benzo[b][1]benzosilole-5,11'-naphtho[1,2-b][1]benzosilole]-3-ylspiro[acridine-9,9'-thioxanthene]
CID 177278048
10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]
CID 177278333
10-(9'-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,9'-thioxanthene]
CID 177278203
10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene]
CID 177278025
12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]
CID 177278071
9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
CID 147184268
10-phenyl-14-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-thioxanthene]
CID 177278342
10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]fluorene]
CID 177278234
2,7,10,10-tetramethyl-5'-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[anthracene-9,12'-benzo[b]acridine]
CID 177278200
21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-thioxanthene]
CID 177278421
7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-fluorene]
CID 177278340

Frequently Asked Questions

What is the IUPAC name of 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]?
The IUPAC name of 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene] (CID 177278326) is 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene].
What is the SMILES notation for 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]?
The canonical SMILES for 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene] is c1ccc2c(c1)Sc1ccccc1C21c2ccccc2N(c2ccc3c(c2)[Si]2(c4ccccc4-c4ccccc42)c2cc4ccccc4cc2-3)c2ccccc21.
What is the InChIKey of 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]?
The InChIKey is GTFUROWZRPTINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33NSSi/c1-2-16-35-32-51-40(31-34(35)15-1)39-30-29-36(33-52(39)56(51)49-27-13-3-17-37(49)38-18-4-14-28-50(38)56)54-45-23-9-5-19-41(45)53(42-20-6-10-24-46(42)54)43-21-7-11-25-47(43)55-48-26-12-8-22-44(48)53/h1-33H.
What are the key properties of 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]?
10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene] has a molecular weight of 744.01 g/mol, XLogP of 10.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene] is sourced from PubChem (CID 177278326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).