2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine

C48H48BrIN2 — CID 142315300

IUPAC2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine
SMILESCCCCCCCCC1(I)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21
InChIInChI=1S/C48H48BrIN2/c1-5-6-7-8-9-10-31-48(50)46-32-42(51(38-19-11-34(2)12-20-38)39-21-13-35(3)14-22-39)27-29-44(46)45-30-28-43(33-47(45)48)52(40-23-15-36(4)16-24-40)41-25-17-37(49)18-26-41/h11-30,32-33H,5-10,31H2,1-4H3
InChIKeyZYDIYDBLNBMNAF-UHFFFAOYSA-N
MW859.73 g/mol
LogP15.72
Rot. Bonds13

About 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine

2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine (PubChem CID 142315300) has the molecular formula C48H48BrIN2 and a molecular weight of 859.73 g/mol. Its IUPAC name is 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine.

Molecular Properties

Compound Name2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine
PubChem CID142315300
Molecular FormulaC48H48BrIN2
Molecular Weight859.73 g/mol
Exact Mass858.20
IUPAC Name2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine
SMILESCCCCCCCCC1(I)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21
InChIInChI=1S/C48H48BrIN2/c1-5-6-7-8-9-10-31-48(50)46-32-42(51(38-19-11-34(2)12-20-38)39-21-13-35(3)14-22-39)27-29-44(46)45-30-28-43(33-47(45)48)52(40-23-15-36(4)16-24-40)41-25-17-37(49)18-26-41/h11-30,32-33H,5-10,31H2,1-4H3
InChIKeyZYDIYDBLNBMNAF-UHFFFAOYSA-N
XLogP15.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.73
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
2,7-dibromo-9-iodo-9-octylfluorene
CID 138531843
2-N,7-N-bis(4-bromophenyl)-9-(2-methylidenenonyl)-2-N,7-N-bis(4-methylphenyl)-9-octylfluorene-2,7-diamine
CID 144813753
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
9-(1-aminooctyl)-2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9-N-octylfluorene-2,7,9-triamine
CID 147377581
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(2,2,3,3,5,5,6,6-octamethyl-9-tricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trienyl)-9,9-dioctylfluorene-2,7-diamine
CID 154592801
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;2,7-dimethyl-9,9-dioctylfluorene
CID 90971481
N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
CID 153435519

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine?
The IUPAC name of 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine (CID 142315300) is 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine.
What is the SMILES notation for 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine?
The canonical SMILES for 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine is CCCCCCCCC1(I)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)ccc2-c2ccc(N(c3ccc(C)cc3)c3ccc(Br)cc3)cc21.
What is the InChIKey of 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine?
The InChIKey is ZYDIYDBLNBMNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48BrIN2/c1-5-6-7-8-9-10-31-48(50)46-32-42(51(38-19-11-34(2)12-20-38)39-21-13-35(3)14-22-39)27-29-44(46)45-30-28-43(33-47(45)48)52(40-23-15-36(4)16-24-40)41-25-17-37(49)18-26-41/h11-30,32-33H,5-10,31H2,1-4H3.
What are the key properties of 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine?
2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine has a molecular weight of 859.73 g/mol, XLogP of 15.72, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromophenyl)-9-iodo-2-N,7-N,7-N-tris(4-methylphenyl)-9-octylfluorene-2,7-diamine is sourced from PubChem (CID 142315300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).