4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine

C53H40BrN — CID 155129994

IUPAC4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
SMILESCC1CC=CC=C1c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(Br)cccc32)cc1
InChIInChI=1S/C53H40BrN/c1-33-14-4-5-15-37(33)34-26-28-35(29-27-34)55(36-30-31-39-38-16-6-9-19-42(38)52(2,3)47(39)32-36)49-25-13-23-46-51(49)41-18-8-11-21-44(41)53(46)43-20-10-7-17-40(43)50-45(53)22-12-24-48(50)54/h4-13,15-33H,14H2,1-3H3
InChIKeyKPWBLNPODIJBRK-UHFFFAOYSA-N
MW770.81 g/mol
LogP14.55
Rot. Bonds4

About 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine

4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine (PubChem CID 155129994) has the molecular formula C53H40BrN and a molecular weight of 770.81 g/mol. Its IUPAC name is 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

Compound Name4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
PubChem CID155129994
Molecular FormulaC53H40BrN
Molecular Weight770.81 g/mol
Exact Mass769.23
IUPAC Name4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
SMILESCC1CC=CC=C1c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(Br)cccc32)cc1
InChIInChI=1S/C53H40BrN/c1-33-14-4-5-15-37(33)34-26-28-35(29-27-34)55(36-30-31-39-38-16-6-9-19-42(38)52(2,3)47(39)32-36)49-25-13-23-46-51(49)41-18-8-11-21-44(41)53(46)43-20-10-7-17-40(43)50-45(53)22-12-24-48(50)54/h4-13,15-33H,14H2,1-3H3
InChIKeyKPWBLNPODIJBRK-UHFFFAOYSA-N
XLogP14.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.81
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine
CID 170243434
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 167177057
N-(9,9-dimethylfluoren-2-yl)-N-[3-phenyl-4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 129267147
2-N,5-N-bis(9,9-dimethylfluoren-2-yl)-2-N,5-N-diphenyl-9,9'-spirobi[fluorene]-2,5-diamine
CID 137448787
N-(9,9-dimethylfluoren-2-yl)-4'-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 129258891
7-chloro-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 154588610
4-N-(9,9-dimethylfluoren-2-yl)-1-N'-(9,9-dimethylfluoren-4-yl)-4-N-phenyl-1-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-1',4-diamine
CID 135271139
N-(9,9-dimethylfluoren-4-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 170215470
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 135193177
N-(9,9-dimethylfluoren-4-yl)-6-[4-[4-[4-[N-(9,9-dimethylfluoren-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)anilino]phenyl]dibenzofuran-2-yl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 146665917
2-N'-(9,9-dimethylfluoren-2-yl)-2-N'-phenyl-4-N-(2-phenylphenyl)-4-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915496
4'-bromo-9,9-dimethylspiro[anthracene-10,9'-fluorene];9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-amine;methane;4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159762186

Frequently Asked Questions

What is the IUPAC name of 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?
The IUPAC name of 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine (CID 155129994) is 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine.
What is the SMILES notation for 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?
The canonical SMILES for 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine is CC1CC=CC=C1c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3-c3c(Br)cccc32)cc1.
What is the InChIKey of 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?
The InChIKey is KPWBLNPODIJBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40BrN/c1-33-14-4-5-15-37(33)34-26-28-35(29-27-34)55(36-30-31-39-38-16-6-9-19-42(38)52(2,3)47(39)32-36)49-25-13-23-46-51(49)41-18-8-11-21-44(41)53(46)43-20-10-7-17-40(43)50-45(53)22-12-24-48(50)54/h4-13,15-33H,14H2,1-3H3.
What are the key properties of 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine?
4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 770.81 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-bromo-N-(9,9-dimethylfluoren-2-yl)-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 155129994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).