2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene]

C55H37NOSi — CID 177278379

IUPAC2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene]
SMILESCc1ccc2c(c1)C1(c3cc(C)ccc3O2)c2ccccc2N(c2ccc3c(c2)[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3ccccc3c21
InChIInChI=1S/C55H37NOSi/c1-34-23-29-48-44(31-34)55(45-32-35(2)24-30-49(45)57-48)43-18-8-9-19-46(43)56(47-28-25-36-13-3-4-14-38(36)54(47)55)37-26-27-42-41-17-7-12-22-52(41)58(53(42)33-37)50-20-10-5-15-39(50)40-16-6-11-21-51(40)58/h3-33H,1-2H3
InChIKeyKGPDOCBAIOFVPY-UHFFFAOYSA-N
MW755.99 g/mol
LogP11.07
Rot. Bonds1

About 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene]

2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene] (PubChem CID 177278379) has the molecular formula C55H37NOSi and a molecular weight of 755.99 g/mol. Its IUPAC name is 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene].

Molecular Properties

Compound Name2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene]
PubChem CID177278379
Molecular FormulaC55H37NOSi
Molecular Weight755.99 g/mol
Exact Mass755.26
IUPAC Name2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene]
SMILESCc1ccc2c(c1)C1(c3cc(C)ccc3O2)c2ccccc2N(c2ccc3c(c2)[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3ccccc3c21
InChIInChI=1S/C55H37NOSi/c1-34-23-29-48-44(31-34)55(45-32-35(2)24-30-49(45)57-48)43-18-8-9-19-46(43)56(47-28-25-36-13-3-4-14-38(36)54(47)55)37-26-27-42-41-17-7-12-22-52(41)58(53(42)33-37)50-20-10-5-15-39(50)40-16-6-11-21-51(40)58/h3-33H,1-2H3
InChIKeyKGPDOCBAIOFVPY-UHFFFAOYSA-N
XLogP11.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 511.07
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

7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-fluorene]
CID 177278340
12'-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-10-phenylspiro[acridine-9,7'-benzo[c]acridine]
CID 177278380
10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene]
CID 177278025
2,7,10,10-tetramethyl-5'-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[anthracene-9,12'-benzo[b]acridine]
CID 177278200
14-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-xanthene]
CID 177278079
10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]fluorene]
CID 177278234
9,9-dimethyl-10-spiro[benzo[b][1,4]benzoxasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
CID 147956721
2',7',13,13-tetramethyl-12-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[4a,13a-dihydroindeno[1,2-c]acridine-7,9'-xanthene]
CID 177278244
2',7'-dimethyl-21-(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'-fluorene]
CID 177278267
12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]
CID 177278071
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

Frequently Asked Questions

What is the IUPAC name of 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene]?
The IUPAC name of 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene] (CID 177278379) is 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene].
What is the SMILES notation for 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene]?
The canonical SMILES for 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene] is Cc1ccc2c(c1)C1(c3cc(C)ccc3O2)c2ccccc2N(c2ccc3c(c2)[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3ccccc3c21.
What is the InChIKey of 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene]?
The InChIKey is KGPDOCBAIOFVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37NOSi/c1-34-23-29-48-44(31-34)55(45-32-35(2)24-30-49(45)57-48)43-18-8-9-19-46(43)56(47-28-25-36-13-3-4-14-38(36)54(47)55)37-26-27-42-41-17-7-12-22-52(41)58(53(42)33-37)50-20-10-5-15-39(50)40-16-6-11-21-51(40)58/h3-33H,1-2H3.
What are the key properties of 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene]?
2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene] has a molecular weight of 755.99 g/mol, XLogP of 11.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dimethyl-7-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[benzo[a]acridine-12,9'-xanthene] is sourced from PubChem (CID 177278379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).