N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine

C56H45NSi — CID 166025165

IUPACN-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
SMILESCc1ccccc1-c1ccc(N(c2ccc3c(c2)C2(CCCCC2)c2ccccc2-3)c2ccc3c(c2)[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1C
InChIInChI=1S/C56H45NSi/c1-37-16-4-5-17-42(37)43-29-26-39(34-38(43)2)57(40-27-30-45-44-18-6-10-22-50(44)56(51(45)35-40)32-14-3-15-33-56)41-28-31-49-48-21-9-13-25-54(48)58(55(49)36-41)52-23-11-7-19-46(52)47-20-8-12-24-53(47)58/h4-13,16-31,34-36H,3,14-15,32-33H2,1-2H3
InChIKeyGRCNUCRVHLHTDO-UHFFFAOYSA-N
MW760.07 g/mol
LogP12.01
Rot. Bonds4

About N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine

N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine (PubChem CID 166025165) has the molecular formula C56H45NSi and a molecular weight of 760.07 g/mol. Its IUPAC name is N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
PubChem CID166025165
Molecular FormulaC56H45NSi
Molecular Weight760.07 g/mol
Exact Mass759.33
IUPAC NameN-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
SMILESCc1ccccc1-c1ccc(N(c2ccc3c(c2)C2(CCCCC2)c2ccccc2-3)c2ccc3c(c2)[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1C
InChIInChI=1S/C56H45NSi/c1-37-16-4-5-17-42(37)43-29-26-39(34-38(43)2)57(40-27-30-45-44-18-6-10-22-50(44)56(51(45)35-40)32-14-3-15-33-56)41-28-31-49-48-21-9-13-25-54(48)58(55(49)36-41)52-23-11-7-19-46(52)47-20-8-12-24-53(47)58/h4-13,16-31,34-36H,3,14-15,32-33H2,1-2H3
InChIKeyGRCNUCRVHLHTDO-UHFFFAOYSA-N
XLogP12.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.07
LogP ≤ 512.01
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-9,9'-spirobi[fluorene]-2-amine
CID 66807476
N-(4-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine
CID 166025205
2-N-[4-(N-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]-9,9-dimethyl-2-N,7-N,7-N-triphenylfluorene-2,7-diamine;2-N',7-N',7-N'-triphenyl-2-N'-[4-(N-[7'-(N-phenylanilino)spiro[cyclohexane-1,9'-fluorene]-2'-yl]anilino)phenyl]spiro[cyclohexane-1,9'-fluorene]-2',7'-diamine
CID 159780525
N-(9,9-diphenylfluoren-2-yl)-N-[3-methyl-4-(2-methylphenyl)phenyl]-9,9-diphenylfluoren-2-amine
CID 118298184
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-(9,9-diphenylfluoren-2-yl)-N-[3-methyl-4-(2-methylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 118298477
N-(2-phenylphenyl)-N-(4-phenylphenyl)spiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 90277845
N-(3-methylphenyl)-N-propan-2-ylspiro[cyclohexane-1,9'-fluorene]-2'-amine
CID 59308398
N-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 170217448
N-methyl-N-[4-(4-phenylphenyl)phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 166028530
N-methyl-N-(4-phenylphenyl)spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 70891401
5,5-dimethyl-N-phenyl-N-[4-[1-[4-(N-phenylanilino)phenyl]cyclopentyl]phenyl]benzo[b][1]benzosilol-3-amine
CID 168810236

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine?
The IUPAC name of 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) is N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine.
What is the SMILES notation for N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine?
The canonical SMILES for N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine is Cc1ccccc1-c1ccc(N(c2ccc3c(c2)C2(CCCCC2)c2ccccc2-3)c2ccc3c(c2)[Si]2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc1C.
What is the InChIKey of N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine?
The InChIKey is GRCNUCRVHLHTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45NSi/c1-37-16-4-5-17-42(37)43-29-26-39(34-38(43)2)57(40-27-30-45-44-18-6-10-22-50(44)56(51(45)35-40)32-14-3-15-33-56)41-28-31-49-48-21-9-13-25-54(48)58(55(49)36-41)52-23-11-7-19-46(52)47-20-8-12-24-53(47)58/h4-13,16-31,34-36H,3,14-15,32-33H2,1-2H3.
What are the key properties of N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine?
N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine has a molecular weight of 760.07 g/mol, XLogP of 12.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(2-methylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-5,5'-spirobi[benzo[b][1]benzosilole]-3-amine is sourced from PubChem (CID 166025165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).