5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine

C53H39NSi — CID 170522931

IUPAC5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine
SMILESC[Si]1(C)c2ccccc2-c2ccc(N(c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)c3ccc4c(ccc5ccccc54)c3)cc21
InChIInChI=1S/C53H39NSi/c1-55(2)51-23-13-10-20-47(51)48-33-31-42(35-52(48)55)54(41-30-32-44-37(34-41)25-24-36-14-6-7-17-43(36)44)40-28-26-39(27-29-40)53(38-15-4-3-5-16-38)49-21-11-8-18-45(49)46-19-9-12-22-50(46)53/h3-35H,1-2H3
InChIKeyPBHLWCWTNZDSTG-UHFFFAOYSA-N
MW717.99 g/mol
LogP12.63
Rot. Bonds5

About 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine

5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine (PubChem CID 170522931) has the molecular formula C53H39NSi and a molecular weight of 717.99 g/mol. Its IUPAC name is 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine
PubChem CID170522931
Molecular FormulaC53H39NSi
Molecular Weight717.99 g/mol
Exact Mass717.29
IUPAC Name5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine
SMILESC[Si]1(C)c2ccccc2-c2ccc(N(c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)c3ccc4c(ccc5ccccc54)c3)cc21
InChIInChI=1S/C53H39NSi/c1-55(2)51-23-13-10-20-47(51)48-33-31-42(35-52(48)55)54(41-30-32-44-37(34-41)25-24-36-14-6-7-17-43(36)44)40-28-26-39(27-29-40)53(38-15-4-3-5-16-38)49-21-11-8-18-45(49)46-19-9-12-22-50(46)53/h3-35H,1-2H3
InChIKeyPBHLWCWTNZDSTG-UHFFFAOYSA-N
XLogP12.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.99
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-N-[2-(9-phenylfluoren-9-yl)phenyl]-N-triphenylen-2-ylbenzo[b][1]benzosilol-3-amine
CID 170522928
N-(2,5-diphenylphenyl)-5,5-dimethyl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine
CID 170522930
N,N-bis(9,9-diphenylfluoren-2-yl)phenanthren-3-amine
CID 135299595
N,N-bis(9,9-diphenylfluoren-2-yl)-8-[4-[2-[(9,9-diphenylfluoren-2-yl)-phenanthren-2-ylamino]-9-phenylfluoren-9-yl]phenyl]phenanthren-3-amine
CID 135303377
7-N',17-N'-bis(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-7-N',17-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-7',17'-diamine
CID 140962854
N-naphthalen-2-yl-N-(4-phenanthren-3-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 142589076
N-(9,9-diphenylfluoren-2-yl)-12,12-dimethyl-N-triphenylen-2-ylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-amine
CID 130290726
N-(9,9-dimethylfluoren-2-yl)-7-[7-[4-[(9,9-diphenylfluoren-2-yl)-phenanthren-2-ylamino]phenyl]phenanthren-1-yl]-N-(4-phenanthren-2-ylphenyl)phenanthren-2-amine
CID 166732688
N,N-bis(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-amine
CID 137493209
N-(9,9-diphenylfluoren-3-yl)-9-methyl-N-(4-phenanthren-2-ylphenyl)-9-phenylfluoren-3-amine
CID 171453565
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)triphenylen-2-amine
CID 142567575
5,5-dimethyl-N,N-di(phenanthren-9-yl)benzo[b][1]benzosilol-3-amine
CID 140728881

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine?
The IUPAC name of 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine (CID 170522931) is 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine?
The canonical SMILES for 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine is C[Si]1(C)c2ccccc2-c2ccc(N(c3ccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)cc3)c3ccc4c(ccc5ccccc54)c3)cc21.
What is the InChIKey of 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine?
The InChIKey is PBHLWCWTNZDSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39NSi/c1-55(2)51-23-13-10-20-47(51)48-33-31-42(35-52(48)55)54(41-30-32-44-37(34-41)25-24-36-14-6-7-17-43(36)44)40-28-26-39(27-29-40)53(38-15-4-3-5-16-38)49-21-11-8-18-45(49)46-19-9-12-22-50(46)53/h3-35H,1-2H3.
What are the key properties of 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine?
5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine has a molecular weight of 717.99 g/mol, XLogP of 12.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-phenanthren-2-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]benzo[b][1]benzosilol-3-amine is sourced from PubChem (CID 170522931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).