N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine

C54H41NSi — CID 166025205

IUPACN-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43CCCCC3)c3ccc4c(c3)[Si]3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C54H41NSi/c1-3-15-37(16-4-1)38-25-27-39(28-26-38)55(40-30-32-49-47(35-40)42-17-5-9-21-48(42)54(49)33-13-2-14-34-54)41-29-31-46-45-20-8-12-24-52(45)56(53(46)36-41)50-22-10-6-18-43(50)44-19-7-11-23-51(44)56/h1,3-12,15-32,35-36H,2,13-14,33-34H2
InChIKeyQOWRDURVBSMRCT-UHFFFAOYSA-N
MW732.02 g/mol
LogP11.39
Rot. Bonds4

About N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine

N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine (PubChem CID 166025205) has the molecular formula C54H41NSi and a molecular weight of 732.02 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
PubChem CID166025205
Molecular FormulaC54H41NSi
Molecular Weight732.02 g/mol
Exact Mass731.30
IUPAC NameN-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43CCCCC3)c3ccc4c(c3)[Si]3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C54H41NSi/c1-3-15-37(16-4-1)38-25-27-39(28-26-38)55(40-30-32-49-47(35-40)42-17-5-9-21-48(42)54(49)33-13-2-14-34-54)41-29-31-46-45-20-8-12-24-52(45)56(53(46)36-41)50-22-10-6-18-43(50)44-19-7-11-23-51(44)56/h1,3-12,15-32,35-36H,2,13-14,33-34H2
InChIKeyQOWRDURVBSMRCT-UHFFFAOYSA-N
XLogP11.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.02
LogP ≤ 511.39
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

N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
CID 166025165
N-phenyl-N-(4-phenylphenyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
CID 166025194
7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-[4-(N-[7'-(4-phenyl-N-(4-phenylphenyl)anilino)spiro[cyclohexane-1,9'-fluorene]-2'-yl]anilino)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2',7'-diamine
CID 59025081
N-(2-phenylphenyl)-N-(4-phenylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 90277845
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-dimethylfluoren-3-yl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-9,9'-spirobi[fluorene]-2-amine
CID 157324927
N-[4-(4-phenylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
CID 168722865
2-N'-(3,5-diphenylphenyl)-2-N'-phenyl-7-N',7-N'-bis(4-phenylphenyl)spiro[cyclohexane-1,9'-fluorene]-2',7'-diamine
CID 58672384
1-N-[4-[4-[N-naphthalen-1-yl-4-(N-phenylanilino)anilino]phenyl]phenyl]-1-N,4-N-diphenyl-4-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylbenzene-1,4-diamine
CID 59025076
4-N-[4-[4-[N-[6'-[[4-(N-[4-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenylanilino)phenyl]methyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-4-(N-phenylanilino)anilino]phenyl]phenyl]-1-N,1-N-diphenyl-4-N-spiro[cyclopentane-1,9'-fluorene]-2'-ylbenzene-1,4-diamine
CID 166718125
N-[4-[(6E)-6-ethylidenecyclohexa-1,3-dien-1-yl]phenyl]-N-(4-phenylphenyl)spiro[cyclohexane-1,9'-fluorene]-3'-amine
CID 144558318
3-N,3-N,3-N',3-N'-tetrakis(4-phenylphenyl)-9,9'-spirobi[fluorene]-3,3'-diamine
CID 167236339
2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine?
The IUPAC name of N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine (CID 166025205) is N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43CCCCC3)c3ccc4c(c3)[Si]3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1.
What is the InChIKey of N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine?
The InChIKey is QOWRDURVBSMRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41NSi/c1-3-15-37(16-4-1)38-25-27-39(28-26-38)55(40-30-32-49-47(35-40)42-17-5-9-21-48(42)54(49)33-13-2-14-34-54)41-29-31-46-45-20-8-12-24-52(45)56(53(46)36-41)50-22-10-6-18-43(50)44-19-7-11-23-51(44)56/h1,3-12,15-32,35-36H,2,13-14,33-34H2.
What are the key properties of N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine?
N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine has a molecular weight of 732.02 g/mol, XLogP of 11.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine is sourced from PubChem (CID 166025205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).