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]

C61H38N2SSi — CID 177278342

IUPAC10-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]
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)N(c2ccc3c(c2)[Si]2(c5ccccc5-c5ccccc52)c2ccccc2-3)c2ccccc2C42c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C61H38N2SSi/c1-2-18-39(19-3-1)62-51-27-11-4-20-41(51)46-37-50-54(38-53(46)62)63(52-28-12-8-24-47(52)61(50)48-25-9-13-29-55(48)64-56-30-14-10-26-49(56)61)40-34-35-45-44-23-7-17-33-59(44)65(60(45)36-40)57-31-15-5-21-42(57)43-22-6-16-32-58(43)65/h1-38H
InChIKeyNZSGBPJGYBEDPD-UHFFFAOYSA-N
MW859.14 g/mol
LogP12.75
Rot. Bonds2

About 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]

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] (PubChem CID 177278342) has the molecular formula C61H38N2SSi and a molecular weight of 859.14 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name10-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]
PubChem CID177278342
Molecular FormulaC61H38N2SSi
Molecular Weight859.14 g/mol
Exact Mass858.25
IUPAC Name10-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]
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)N(c2ccc3c(c2)[Si]2(c5ccccc5-c5ccccc52)c2ccccc2-3)c2ccccc2C42c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C61H38N2SSi/c1-2-18-39(19-3-1)62-51-27-11-4-20-41(51)46-37-50-54(38-53(46)62)63(52-28-12-8-24-47(52)61(50)48-25-9-13-29-55(48)64-56-30-14-10-26-49(56)61)40-34-35-45-44-23-7-17-33-59(44)65(60(45)36-40)57-31-15-5-21-42(57)43-22-6-16-32-58(43)65/h1-38H
InChIKeyNZSGBPJGYBEDPD-UHFFFAOYSA-N
XLogP12.75
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.14
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

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'-fluorene]
CID 177278031
10-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,9'-thioxanthene]
CID 177278333
10-spiro[benzo[b][1]benzosilole-5,5'-naphtho[2,3-b][1]benzosilole]-3'-ylspiro[acridine-9,9'-thioxanthene]
CID 177278326
10-spiro[benzo[b][1]benzosilole-5,7'-naphtho[2,1-b][1]benzosilole]-3-ylspiro[acridine-9,9'-thioxanthene]
CID 177278006
10-(9'-phenyl-5,5'-spirobi[benzo[b][1]benzosilole]-3'-yl)spiro[acridine-9,9'-thioxanthene]
CID 177278203
10-spiro[benzo[b][1]benzosilole-5,11'-naphtho[1,2-b][1]benzosilole]-3-ylspiro[acridine-9,9'-thioxanthene]
CID 177278048
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
1-[4-(10'-phenylspiro[14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,9'-acridine]-10-yl)phenyl]ethanamine
CID 145314004
10-(3',7'-dimethyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)spiro[acridine-9,7'-benzo[c]thioxanthene]
CID 177278025
9,9-dimethyl-10-spiro[benzo[b][1,4]benzothiasiline-10,5'-benzo[b][1]benzosilole]-3'-ylacridine
CID 147184268
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
5-phenylspiro[indeno[2,1-b]carbazole-7,9'-thioxanthene]
CID 118880676

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is c1ccc(-n2c3ccccc3c3cc4c(cc32)N(c2ccc3c(c2)[Si]2(c5ccccc5-c5ccccc52)c2ccccc2-3)c2ccccc2C42c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 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]?
The InChIKey is NZSGBPJGYBEDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2SSi/c1-2-18-39(19-3-1)62-51-27-11-4-20-41(51)46-37-50-54(38-53(46)62)63(52-28-12-8-24-47(52)61(50)48-25-9-13-29-55(48)64-56-30-14-10-26-49(56)61)40-34-35-45-44-23-7-17-33-59(44)65(60(45)36-40)57-31-15-5-21-42(57)43-22-6-16-32-58(43)65/h1-38H.
What are the key properties of 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]?
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] has a molecular weight of 859.14 g/mol, XLogP of 12.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 177278342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).