4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline

C54H44N4Si — CID 168834664

IUPAC4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
SMILESC[Si]1(C)c2ccccc2-c2c1ccc1c2-c2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccnc5ccccc45)n3)ccc2C12C1CC3CC(C1)CC2C3
InChIInChI=1S/C54H44N4Si/c1-59(2)47-19-11-9-17-42(47)50-48(59)23-22-45-49(50)43-31-35(20-21-44(43)54(45)36-27-32-26-33(29-36)30-37(54)28-32)38-14-6-7-16-40(38)52-56-51(34-12-4-3-5-13-34)57-53(58-52)41-24-25-55-46-18-10-8-15-39(41)46/h3-25,31-33,36-37H,26-30H2,1-2H3
InChIKeyPJEFRRYDXCEIOP-UHFFFAOYSA-N
MW777.06 g/mol
LogP11.61
Rot. Bonds4

About 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline

4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline (PubChem CID 168834664) has the molecular formula C54H44N4Si and a molecular weight of 777.06 g/mol. Its IUPAC name is 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

Compound Name4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
PubChem CID168834664
Molecular FormulaC54H44N4Si
Molecular Weight777.06 g/mol
Exact Mass776.33
IUPAC Name4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
SMILESC[Si]1(C)c2ccccc2-c2c1ccc1c2-c2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccnc5ccccc45)n3)ccc2C12C1CC3CC(C1)CC2C3
InChIInChI=1S/C54H44N4Si/c1-59(2)47-19-11-9-17-42(47)50-48(59)23-22-45-49(50)43-31-35(20-21-44(43)54(45)36-27-32-26-33(29-36)30-37(54)28-32)38-14-6-7-16-40(38)52-56-51(34-12-4-3-5-13-34)57-53(58-52)41-24-25-55-46-18-10-8-15-39(41)46/h3-25,31-33,36-37H,26-30H2,1-2H3
InChIKeyPJEFRRYDXCEIOP-UHFFFAOYSA-N
XLogP11.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.06
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline with MolForge

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Related Compounds

2-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-17-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 168834600
2-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-9'-yl)phenyl]-4-phenyl-6-pyren-1-yl-1,3,5-triazine
CID 168834361
2-naphthalen-2-yl-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353943
2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353864
2-[7'-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 168803666
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-3'-yl-1,3,5-triazine
CID 167353503
2-(4-dibenzofuran-3-ylphenyl)-4-[3-(5',5'-dimethylspiro[adamantane-2,12'-fluoreno[2,1-b][1]benzosilole]-7'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168834665
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,5-triazine
CID 167353704
3-[2-[4-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,2'-adamantane]-6-yl)phenyl]phenyl]-1,10-phenanthroline
CID 168834820
2,4-diphenyl-6-[2-(2-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-1,3,5-triazine
CID 164811663
2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165062913
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?
The IUPAC name of 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline (CID 168834664) is 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline.
What is the SMILES notation for 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?
The canonical SMILES for 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline is C[Si]1(C)c2ccccc2-c2c1ccc1c2-c2cc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccnc5ccccc45)n3)ccc2C12C1CC3CC(C1)CC2C3.
What is the InChIKey of 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?
The InChIKey is PJEFRRYDXCEIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N4Si/c1-59(2)47-19-11-9-17-42(47)50-48(59)23-22-45-49(50)43-31-35(20-21-44(43)54(45)36-27-32-26-33(29-36)30-37(54)28-32)38-14-6-7-16-40(38)52-56-51(34-12-4-3-5-13-34)57-53(58-52)41-24-25-55-46-18-10-8-15-39(41)46/h3-25,31-33,36-37H,26-30H2,1-2H3.
What are the key properties of 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline?
4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline has a molecular weight of 777.06 g/mol, XLogP of 11.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(9,9-dimethylspiro[9-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,2'-adamantane]-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 168834664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).