4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline

C122H87BBrN3O2 — CID 159424802

IUPAC4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)c(-c2ccccc2)c1.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)ccc2N(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2ccccc2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H33N.C25H17BO2.C24H18BrN.C24H19N/c1-4-16-34(17-5-1)43-32-35(29-31-48(43)50(37-18-6-2-7-19-37)38-20-8-3-9-21-38)36-28-30-42-41-24-12-15-27-46(41)49(47(42)33-36)44-25-13-10-22-39(44)40-23-11-14-26-45(40)49;27-26(28)16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;25-20-16-17-24(23(18-20)19-10-4-1-5-11-19)26(21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-4-12-20(13-5-1)23-18-10-11-19-24(23)25(21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-33H;1-15,27-28H;1-18H;1-19H
InChIKeyLQFGSFSECDIGID-UHFFFAOYSA-N
MW1717.77 g/mol
LogP30.95
Rot. Bonds14

About 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline

4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline (PubChem CID 159424802) has the molecular formula C122H87BBrN3O2 and a molecular weight of 1717.77 g/mol. Its IUPAC name is 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline
PubChem CID159424802
Molecular FormulaC122H87BBrN3O2
Molecular Weight1717.77 g/mol
Exact Mass1715.61
IUPAC Name4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)c(-c2ccccc2)c1.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)ccc2N(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2ccccc2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C49H33N.C25H17BO2.C24H18BrN.C24H19N/c1-4-16-34(17-5-1)43-32-35(29-31-48(43)50(37-18-6-2-7-19-37)38-20-8-3-9-21-38)36-28-30-42-41-24-12-15-27-46(41)49(47(42)33-36)44-25-13-10-22-39(44)40-23-11-14-26-45(40)49;27-26(28)16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;25-20-16-17-24(23(18-20)19-10-4-1-5-11-19)26(21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-4-12-20(13-5-1)23-18-10-11-19-24(23)25(21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-33H;1-15,27-28H;1-18H;1-19H
InChIKeyLQFGSFSECDIGID-UHFFFAOYSA-N
XLogP30.95
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001717.77
LogP ≤ 530.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline with MolForge

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Related Compounds

N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 142481346
N-(9,9-dimethylfluoren-2-yl)-N-(2,4-diphenylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 159265679
N,2-diphenyl-N-[4-[4'-[4-(N-phenylanilino)phenyl]-9,9'-spirobi[fluorene]-2-yl]phenyl]aniline
CID 140915383
N-(2,4-diphenylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 142481385
2'-bromo-N-phenyl-N-(3-phenylnaphthalen-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 176633878
(2'-borono-9,9'-spirobi[fluorene]-2-yl)boronic acid
CID 121230960
9,9-dimethyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-7-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylfluoren-2-amine
CID 121391735
2'-[4-(N-phenylanilino)phenyl]-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 140915456
N,4-diphenyl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 122452266
3-N,11-N'-diphenyl-3-N,11-N'-bis(2-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-3,11'-diamine
CID 130264087
9,9-dimethyl-N-phenyl-N-(2-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 167176259
2'-(4-bromophenyl)-7'-phenyl-9,9'-spirobi[fluorene]
CID 142716244

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline?
The IUPAC name of 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline (CID 159424802) is 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline.
What is the SMILES notation for 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline?
The canonical SMILES for 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline is Brc1ccc(N(c2ccccc2)c2ccccc2)c(-c2ccccc2)c1.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)ccc2N(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2ccccc2N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline?
The InChIKey is LQFGSFSECDIGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N.C25H17BO2.C24H18BrN.C24H19N/c1-4-16-34(17-5-1)43-32-35(29-31-48(43)50(37-18-6-2-7-19-37)38-20-8-3-9-21-38)36-28-30-42-41-24-12-15-27-46(41)49(47(42)33-36)44-25-13-10-22-39(44)40-23-11-14-26-45(40)49;27-26(28)16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;25-20-16-17-24(23(18-20)19-10-4-1-5-11-19)26(21-12-6-2-7-13-21)22-14-8-3-9-15-22;1-4-12-20(13-5-1)23-18-10-11-19-24(23)25(21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-33H;1-15,27-28H;1-18H;1-19H.
What are the key properties of 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline?
4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline has a molecular weight of 1717.77 g/mol, XLogP of 30.95, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N,2-triphenylaniline;9,9'-spirobi[fluorene]-2-ylboronic acid;N,N,2-triphenylaniline;N,N,2-triphenyl-4-(9,9'-spirobi[fluorene]-2-yl)aniline is sourced from PubChem (CID 159424802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).