N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine

C57H63Br2N — CID 90008138

IUPACN,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine
SMILESCCC(C)(CCCC(C)C)c1ccc2c(c1)C1(c3cc(C(C)(CC)CCCC(C)C)ccc3-2)c2ccccc2-c2c(N(c3cccc(Br)c3)c3cccc(Br)c3)cccc21
InChIInChI=1S/C57H63Br2N/c1-9-55(7,32-16-18-38(3)4)40-28-30-46-47-31-29-41(56(8,10-2)33-17-19-39(5)6)35-52(47)57(51(46)34-40)49-25-12-11-24-48(49)54-50(57)26-15-27-53(54)60(44-22-13-20-42(58)36-44)45-23-14-21-43(59)37-45/h11-15,20-31,34-39H,9-10,16-19,32-33H2,1-8H3
InChIKeyBAVHQADPAWAZAL-UHFFFAOYSA-N
MW921.95 g/mol
LogP18.01
Rot. Bonds15

About N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine

N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine (PubChem CID 90008138) has the molecular formula C57H63Br2N and a molecular weight of 921.95 g/mol. Its IUPAC name is N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound NameN,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine
PubChem CID90008138
Molecular FormulaC57H63Br2N
Molecular Weight921.95 g/mol
Exact Mass919.33
IUPAC NameN,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine
SMILESCCC(C)(CCCC(C)C)c1ccc2c(c1)C1(c3cc(C(C)(CC)CCCC(C)C)ccc3-2)c2ccccc2-c2c(N(c3cccc(Br)c3)c3cccc(Br)c3)cccc21
InChIInChI=1S/C57H63Br2N/c1-9-55(7,32-16-18-38(3)4)40-28-30-46-47-31-29-41(56(8,10-2)33-17-19-39(5)6)35-52(47)57(51(46)34-40)49-25-12-11-24-48(49)54-50(57)26-15-27-53(54)60(44-22-13-20-42(58)36-44)45-23-14-21-43(59)37-45/h11-15,20-31,34-39H,9-10,16-19,32-33H2,1-8H3
InChIKeyBAVHQADPAWAZAL-UHFFFAOYSA-N
XLogP18.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.95
LogP ≤ 518.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-bis(4-tert-butylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-amine
CID 121391781
1-N,1-N,3-N-triphenyl-3-N-[3-[N-(9,9'-spirobi[fluorene]-4-yl)anilino]phenyl]benzene-1,3-diamine
CID 146601554
4-N-phenanthren-2-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915518
2-N,5-N-bis(9,9-dimethylfluoren-2-yl)-2-N,5-N-diphenyl-9,9'-spirobi[fluorene]-2,5-diamine
CID 137448787
2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 153307449
2',7'-ditert-butyl-N-(9,9-dimethylfluoren-4-yl)-N-(3-methylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 156556780
N,N-bis[3-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 171749981
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 174159235
N,N-bis[4-(trifluoromethyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 171749815
tert-butyl N-[2'-(3,7-dimethyloctan-3-yl)-7'-[1-ethyl-2-(2-methylpropyl)cyclopropyl]-9,9'-spirobi[fluorene]-4-yl]carbamate
CID 123392247
N-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-4-yl]-2',7'-ditert-butyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 134415484
CID 159161662
CID 159161662

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine (CID 90008138) is N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine is CCC(C)(CCCC(C)C)c1ccc2c(c1)C1(c3cc(C(C)(CC)CCCC(C)C)ccc3-2)c2ccccc2-c2c(N(c3cccc(Br)c3)c3cccc(Br)c3)cccc21.
What is the InChIKey of N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is BAVHQADPAWAZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63Br2N/c1-9-55(7,32-16-18-38(3)4)40-28-30-46-47-31-29-41(56(8,10-2)33-17-19-39(5)6)35-52(47)57(51(46)34-40)49-25-12-11-24-48(49)54-50(57)26-15-27-53(54)60(44-22-13-20-42(58)36-44)45-23-14-21-43(59)37-45/h11-15,20-31,34-39H,9-10,16-19,32-33H2,1-8H3.
What are the key properties of N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine?
N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 921.95 g/mol, XLogP of 18.01, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-bromophenyl)-2',7'-bis(3,7-dimethyloctan-3-yl)-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 90008138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).