N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+)

C54H45N2Y+2 — CID 20779703

IUPACN-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+)
SMILESCc1ccc(N(c2cc[c-]cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4cc(C)ccc4-c4ccc(C)cc43)cc2)cc1.[Y+3]
InChIInChI=1S/C54H45N2.Y/c1-37-11-23-45(24-12-37)55(44-9-7-6-8-10-44)48-29-19-42(20-30-48)54(52-35-40(4)17-33-50(52)51-34-18-41(5)36-53(51)54)43-21-31-49(32-22-43)56(46-25-13-38(2)14-26-46)47-27-15-39(3)16-28-47;/h7-36H,1-5H3;/q-1;+3
InChIKeyGIHWIYAAMHDSEB-UHFFFAOYSA-N
MW810.87 g/mol
LogP14.33
Rot. Bonds8

About N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+)

N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+) (PubChem CID 20779703) has the molecular formula C54H45N2Y+2 and a molecular weight of 810.87 g/mol. Its IUPAC name is N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+).

Molecular Properties

Compound NameN-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+)
PubChem CID20779703
Molecular FormulaC54H45N2Y+2
Molecular Weight810.87 g/mol
Exact Mass810.26
IUPAC NameN-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+)
SMILESCc1ccc(N(c2cc[c-]cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4cc(C)ccc4-c4ccc(C)cc43)cc2)cc1.[Y+3]
InChIInChI=1S/C54H45N2.Y/c1-37-11-23-45(24-12-37)55(44-9-7-6-8-10-44)48-29-19-42(20-30-48)54(52-35-40(4)17-33-50(52)51-34-18-41(5)36-53(51)54)43-21-31-49(32-22-43)56(46-25-13-38(2)14-26-46)47-27-15-39(3)16-28-47;/h7-36H,1-5H3;/q-1;+3
InChIKeyGIHWIYAAMHDSEB-UHFFFAOYSA-N
XLogP14.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.87
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2,7-dibromo-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59398831
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
2-N,7-N-bis(4-methylphenyl)-9-phenyl-2-N,7-N,9-tris(4-phenylphenyl)fluorene-2,7-diamine
CID 58795183
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-4-N-(4-tert-butylphenyl)-1-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]benzene-1,4-diamine
CID 59480532
9-(3,5-dimethylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 158311989
1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)-1-N-[4-(4-tert-butylphenyl)phenyl]-4-N-[4-[2,7-dimethyl-9-(4-methylphenyl)fluoren-9-yl]phenyl]benzene-1,4-diamine
CID 59480578
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 70848334
2',7'-dimethyl-N-phenyl-N-[9-phenyl-9-(4-propan-2-ylphenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2-amine
CID 177067098
2-N,7-N-bis(4-butoxyphenyl)-2-N,7-N,9,9-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 161284315
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098
9-(4-methylphenyl)-9-phenyl-N-(3-phenylphenyl)-N,7-bis(4-phenylphenyl)fluoren-2-amine
CID 90277842
9-(4-methoxyphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 59982767

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+)?
The IUPAC name of N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+) (CID 20779703) is N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+).
What is the SMILES notation for N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+)?
The canonical SMILES for N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+) is Cc1ccc(N(c2cc[c-]cc2)c2ccc(C3(c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)c4cc(C)ccc4-c4ccc(C)cc43)cc2)cc1.[Y+3].
What is the InChIKey of N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+)?
The InChIKey is GIHWIYAAMHDSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N2.Y/c1-37-11-23-45(24-12-37)55(44-9-7-6-8-10-44)48-29-19-42(20-30-48)54(52-35-40(4)17-33-50(52)51-34-18-41(5)36-53(51)54)43-21-31-49(32-22-43)56(46-25-13-38(2)14-26-46)47-27-15-39(3)16-28-47;/h7-36H,1-5H3;/q-1;+3.
What are the key properties of N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+)?
N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+) has a molecular weight of 810.87 g/mol, XLogP of 14.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,7-dimethyl-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-phenylaniline;yttrium(3+) is sourced from PubChem (CID 20779703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).