5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

C45H35BrN2 — CID 140867108

IUPAC5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccccc3)c3cc(Br)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C45H35BrN2/c1-45(2)43-21-13-12-20-41(43)42-27-26-38(31-44(42)45)48(36-18-10-5-11-19-36)40-29-34(46)28-39(30-40)47(35-16-8-4-9-17-35)37-24-22-33(23-25-37)32-14-6-3-7-15-32/h3-31H,1-2H3/i3D,6D,7D,14D,15D
InChIKeyNVLUOHCQUNKDSP-SNQSQISWSA-N
MW688.72 g/mol
LogP13.36
Rot. Bonds7

About 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 140867108) has the molecular formula C45H35BrN2 and a molecular weight of 688.72 g/mol. Its IUPAC name is 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID140867108
Molecular FormulaC45H35BrN2
Molecular Weight688.72 g/mol
Exact Mass687.23
IUPAC Name5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccccc3)c3cc(Br)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C45H35BrN2/c1-45(2)43-21-13-12-20-41(43)42-27-26-38(31-44(42)45)48(36-18-10-5-11-19-36)40-29-34(46)28-39(30-40)47(35-16-8-4-9-17-35)37-24-22-33(23-25-37)32-14-6-3-7-15-32/h3-31H,1-2H3/i3D,6D,7D,14D,15D
InChIKeyNVLUOHCQUNKDSP-SNQSQISWSA-N
XLogP13.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9,9-dimethyl-N-phenyl-N-[4-[4-[2,3,5,6-tetradeuterio-4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]fluoren-2-amine
CID 163994090
2-N'-(9,9-dimethylfluoren-2-yl)-2-N'-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791446
N-[1,1,2,2,3,3-hexamethyl-6-[4-(N-(4-phenylphenyl)anilino)phenyl]inden-5-yl]-9,9-dimethyl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]fluoren-2-amine
CID 177269809
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
2-N'-(9,9-dimethylfluoren-2-yl)-2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791349
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)-1-N,3-N-dithiophen-2-ylbenzene-1,3-diamine
CID 66838031
1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-5-[4-(2,6-diphenylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 177286731
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
2-N'-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-2-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791398

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (CID 140867108) is 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccccc3)c3cc(Br)cc(N(c4ccccc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc2)c([2H])c1[2H].
What is the InChIKey of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is NVLUOHCQUNKDSP-SNQSQISWSA-N. The full InChI is InChI=1S/C45H35BrN2/c1-45(2)43-21-13-12-20-41(43)42-27-26-38(31-44(42)45)48(36-18-10-5-11-19-36)40-29-34(46)28-39(30-40)47(35-16-8-4-9-17-35)37-24-22-33(23-25-37)32-14-6-3-7-15-32/h3-31H,1-2H3/i3D,6D,7D,14D,15D.
What are the key properties of 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?
5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 688.72 g/mol, XLogP of 13.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 140867108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).