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

C54H44N2Si — CID 168834820

IUPAC3-[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
SMILESC[Si]1(C)c2cc(-c3ccc(-c4ccccc4-c4cnc5c(ccc6cccnc65)c4)cc3)ccc2-c2c1ccc1c2-c2ccccc2C12C1CC3CC(C1)CC2C3
InChIInChI=1S/C54H44N2Si/c1-57(2)48-22-21-47-50(44-11-5-6-12-46(44)54(47)40-25-32-24-33(27-40)28-41(54)26-32)51(48)45-20-19-37(30-49(45)57)34-13-15-35(16-14-34)42-9-3-4-10-43(42)39-29-38-18-17-36-8-7-23-55-52(36)53(38)56-31-39/h3-23,29-33,40-41H,24-28H2,1-2H3
InChIKeySLPXNNSSUDCVMQ-UHFFFAOYSA-N
MW749.05 g/mol
LogP12.31
Rot. Bonds3

About 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

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 (PubChem CID 168834820) has the molecular formula C54H44N2Si and a molecular weight of 749.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID168834820
Molecular FormulaC54H44N2Si
Molecular Weight749.05 g/mol
Exact Mass748.33
IUPAC Name3-[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
SMILESC[Si]1(C)c2cc(-c3ccc(-c4ccccc4-c4cnc5c(ccc6cccnc65)c4)cc3)ccc2-c2c1ccc1c2-c2ccccc2C12C1CC3CC(C1)CC2C3
InChIInChI=1S/C54H44N2Si/c1-57(2)48-22-21-47-50(44-11-5-6-12-46(44)54(47)40-25-32-24-33(27-40)28-41(54)26-32)51(48)45-20-19-37(30-49(45)57)34-13-15-35(16-14-34)42-9-3-4-10-43(42)39-29-38-18-17-36-8-7-23-55-52(36)53(38)56-31-39/h3-23,29-33,40-41H,24-28H2,1-2H3
InChIKeySLPXNNSSUDCVMQ-UHFFFAOYSA-N
XLogP12.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.05
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 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
3-[2-(6',6'-dimethylspiro[adamantane-2,12'-indeno[1,2-b]fluorene]-5'-yl)-6-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 168834525
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
N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-4'-ylaniline;N-(9,9-dimethylfluoren-2-yl)-N-spiro[adamantane-2,9'-fluorene]-4'-yl-1,10-phenanthrolin-3-amine;N-(3-phenylphenyl)-N-(4-phenylphenyl)-2-(3-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)aniline
CID 159390051
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
3-(9-quinolin-8-ylcarbazol-3-yl)-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164810027
N-(4-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 170117277
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
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;2-[3-[7'-[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;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[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;2-[4-[6'-[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 164969449
methane;2'-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]spiro[adamantane-2,9'-fluorene];2'-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[adamantane-2,9'-fluorene]
CID 164976528
N-(3-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-4'-amine
CID 170117281
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 176594795

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si]1(C)c2cc(-c3ccc(-c4ccccc4-c4cnc5c(ccc6cccnc65)c4)cc3)ccc2-c2c1ccc1c2-c2ccccc2C12C1CC3CC(C1)CC2C3.
What is the InChIKey of 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?
The InChIKey is SLPXNNSSUDCVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N2Si/c1-57(2)48-22-21-47-50(44-11-5-6-12-46(44)54(47)40-25-32-24-33(27-40)28-41(54)26-32)51(48)45-20-19-37(30-49(45)57)34-13-15-35(16-14-34)42-9-3-4-10-43(42)39-29-38-18-17-36-8-7-23-55-52(36)53(38)56-31-39/h3-23,29-33,40-41H,24-28H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 749.05 g/mol, XLogP of 12.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168834820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).