9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]

C58H41NSi — CID 177277982

IUPAC9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]
SMILESCC1(C)c2ccccc2C2(c3ccccc3N(c3ccc4c(c3)[Si]3(c5ccccc5-c5ccc(-c6ccccc6)cc53)c3ccccc3-4)c3ccccc32)c2ccccc21
InChIInChI=1S/C58H41NSi/c1-57(2)45-22-8-10-24-47(45)58(48-25-11-9-23-46(48)57)49-26-12-14-28-51(49)59(52-29-15-13-27-50(52)58)40-33-35-44-42-21-7-17-31-54(42)60(56(44)37-40)53-30-16-6-20-41(53)43-34-32-39(36-55(43)60)38-18-4-3-5-19-38/h3-37H,1-2H3
InChIKeyKRVXSWBURNWJPU-UHFFFAOYSA-N
MW780.06 g/mol
LogP11.50
Rot. Bonds2

About 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]

9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene] (PubChem CID 177277982) has the molecular formula C58H41NSi and a molecular weight of 780.06 g/mol. Its IUPAC name is 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene].

Molecular Properties

Compound Name9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]
PubChem CID177277982
Molecular FormulaC58H41NSi
Molecular Weight780.06 g/mol
Exact Mass779.30
IUPAC Name9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]
SMILESCC1(C)c2ccccc2C2(c3ccccc3N(c3ccc4c(c3)[Si]3(c5ccccc5-c5ccc(-c6ccccc6)cc53)c3ccccc3-4)c3ccccc32)c2ccccc21
InChIInChI=1S/C58H41NSi/c1-57(2)45-22-8-10-24-47(45)58(48-25-11-9-23-46(48)57)49-26-12-14-28-51(49)59(52-29-15-13-27-50(52)58)40-33-35-44-42-21-7-17-31-54(42)60(56(44)37-40)53-30-16-6-20-41(53)43-34-32-39(36-55(43)60)38-18-4-3-5-19-38/h3-37H,1-2H3
InChIKeyKRVXSWBURNWJPU-UHFFFAOYSA-N
XLogP11.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.06
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9',9'-dimethyl-10-(2-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]
CID 177278389
12',12'-dimethyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,5'-tetracene]
CID 177278071
2,7-diphenyl-10-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-fluorene]
CID 177278308
10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,7'-benzo[c]fluorene]
CID 177278392
10,10-dimethyl-10'-phenyl-21-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[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'-acridine]
CID 177278321
9,9-dimethyl-10-spiro[benzo[b][1,4]benzoxasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
CID 147956721
9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
CID 147184268
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)-10,10-dimethylspiro[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 177278238
10-(9'-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,9'-thioxanthene]
CID 177278203
21-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,10'-anthracene]
CID 177278278
10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]
CID 177278333

Frequently Asked Questions

What is the IUPAC name of 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]?
The IUPAC name of 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene] (CID 177277982) is 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene].
What is the SMILES notation for 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]?
The canonical SMILES for 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene] is CC1(C)c2ccccc2C2(c3ccccc3N(c3ccc4c(c3)[Si]3(c5ccccc5-c5ccc(-c6ccccc6)cc53)c3ccccc3-4)c3ccccc32)c2ccccc21.
What is the InChIKey of 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]?
The InChIKey is KRVXSWBURNWJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41NSi/c1-57(2)45-22-8-10-24-47(45)58(48-25-11-9-23-46(48)57)49-26-12-14-28-51(49)59(52-29-15-13-27-50(52)58)40-33-35-44-42-21-7-17-31-54(42)60(56(44)37-40)53-30-16-6-20-41(53)43-34-32-39(36-55(43)60)38-18-4-3-5-19-38/h3-37H,1-2H3.
What are the key properties of 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene]?
9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene] has a molecular weight of 780.06 g/mol, XLogP of 11.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9',9'-dimethyl-10-(3-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,10'-anthracene] is sourced from PubChem (CID 177277982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).