2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine

C54H52N2 — CID 176784126

IUPAC2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine
SMILESCC(C)(C)c1cc(-c2cccc(-c3cccc4c3-c3ccccc3C43c4ccccc4C(C)(C)c4ccccc43)c2Nc2ccccc2N)cc(C(C)(C)C)c1
InChIInChI=1S/C54H52N2/c1-51(2,3)35-31-34(32-36(33-35)52(4,5)6)37-20-17-22-39(50(37)56-48-30-16-15-29-47(48)55)38-21-18-28-46-49(38)40-19-9-10-23-41(40)54(46)44-26-13-11-24-42(44)53(7,8)43-25-12-14-27-45(43)54/h9-33,56H,55H2,1-8H3
InChIKeyYEJGFXCSTTUZLQ-UHFFFAOYSA-N
MW729.02 g/mol
LogP13.94
Rot. Bonds4

About 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine

2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine (PubChem CID 176784126) has the molecular formula C54H52N2 and a molecular weight of 729.02 g/mol. Its IUPAC name is 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine
PubChem CID176784126
Molecular FormulaC54H52N2
Molecular Weight729.02 g/mol
Exact Mass728.41
IUPAC Name2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine
SMILESCC(C)(C)c1cc(-c2cccc(-c3cccc4c3-c3ccccc3C43c4ccccc4C(C)(C)c4ccccc43)c2Nc2ccccc2N)cc(C(C)(C)C)c1
InChIInChI=1S/C54H52N2/c1-51(2,3)35-31-34(32-36(33-35)52(4,5)6)37-20-17-22-39(50(37)56-48-30-16-15-29-47(48)55)38-21-18-28-46-49(38)40-19-9-10-23-41(40)54(46)44-26-13-11-24-42(44)53(7,8)43-25-12-14-27-45(43)54/h9-33,56H,55H2,1-8H3
InChIKeyYEJGFXCSTTUZLQ-UHFFFAOYSA-N
XLogP13.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 513.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene-1,2-diamine
CID 168780658
N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine
CID 90294631
4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504465
4-[3-[3-[9-[3-(3,5-ditert-butylphenyl)phenyl]fluoren-9-yl]phenyl]phenyl]-9,9-dimethylfluorene
CID 140873499
1-[4-(3,5-ditert-butylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 172803481
2-N-[2-(3-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzene-1,2-diamine
CID 171416103
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-10-phenylanthracen-9-amine
CID 90128163
3'-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)-9,9'-spirobi[fluorene]-4-amine
CID 176871110
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
2,2'-bis(17-tert-butyl-9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaenyl)-9,9'-spirobi[fluorene]
CID 170533763
3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)benzonitrile
CID 146495516
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(9,9-diphenylfluoren-4-yl)-N-phenylaniline
CID 170294072

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine (CID 176784126) is 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine is CC(C)(C)c1cc(-c2cccc(-c3cccc4c3-c3ccccc3C43c4ccccc4C(C)(C)c4ccccc43)c2Nc2ccccc2N)cc(C(C)(C)C)c1.
What is the InChIKey of 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine?
The InChIKey is YEJGFXCSTTUZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2/c1-51(2,3)35-31-34(32-36(33-35)52(4,5)6)37-20-17-22-39(50(37)56-48-30-16-15-29-47(48)55)38-21-18-28-46-49(38)40-19-9-10-23-41(40)54(46)44-26-13-11-24-42(44)53(7,8)43-25-12-14-27-45(43)54/h9-33,56H,55H2,1-8H3.
What are the key properties of 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine?
2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine has a molecular weight of 729.02 g/mol, XLogP of 13.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3,5-ditert-butylphenyl)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 176784126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).