3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine

C66H57ClN2 — CID 139541052

IUPAC3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine
SMILESC=CC1=C(C=C)C(C)(C)c2cc(N(c3cc(Cl)cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc21
InChIInChI=1S/C66H57ClN2/c1-11-47-51-29-25-41(36-59(51)63(3,4)55(47)12-2)68(42-26-30-52-48-19-13-16-22-56(48)64(5,6)60(52)37-42)45-33-40(67)34-46(35-45)69(43-27-31-53-49-20-14-17-23-57(49)65(7,8)61(53)38-43)44-28-32-54-50-21-15-18-24-58(50)66(9,10)62(54)39-44/h11-39H,1-2H2,3-10H3
InChIKeyBCNHZLREMJHPHY-UHFFFAOYSA-N
MW913.65 g/mol
LogP18.62
Rot. Bonds8

About 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine

3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine (PubChem CID 139541052) has the molecular formula C66H57ClN2 and a molecular weight of 913.65 g/mol. Its IUPAC name is 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine
PubChem CID139541052
Molecular FormulaC66H57ClN2
Molecular Weight913.65 g/mol
Exact Mass912.42
IUPAC Name3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine
SMILESC=CC1=C(C=C)C(C)(C)c2cc(N(c3cc(Cl)cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc21
InChIInChI=1S/C66H57ClN2/c1-11-47-51-29-25-41(36-59(51)63(3,4)55(47)12-2)68(42-26-30-52-48-19-13-16-22-56(48)64(5,6)60(52)37-42)45-33-40(67)34-46(35-45)69(43-27-31-53-49-20-14-17-23-57(49)65(7,8)61(53)38-43)44-28-32-54-50-21-15-18-24-58(50)66(9,10)62(54)39-44/h11-39H,1-2H2,3-10H3
InChIKeyBCNHZLREMJHPHY-UHFFFAOYSA-N
XLogP18.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.65
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[1,2-bis(ethenyl)-3,3,9,9-tetramethylcyclopenta[b]fluoren-5-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 142540840
2,3-bis(ethenyl)-1,1-dimethylindene
CID 123900265
5-chloro-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
CID 121361263
N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-9,9-dimethylfluoren-2-amine
CID 142541223
1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-5-[2-(2,6-diphenylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 177286692
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
N,N-bis[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-4-amine
CID 142382490
N-(9,9-dimethylfluoren-2-yl)-7,9,9-trimethyl-N-(7,9,9-trimethylfluoren-2-yl)fluoren-2-amine
CID 151367226
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
N-(3-chloro-5-phenylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine
CID 167133358
N-(4-chlorophenyl)-3'-ethenyl-N-(4-phenylphenyl)-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]-2-amine
CID 144681311
N,N-bis[4-(2,6-diphenylphenyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168771647

Frequently Asked Questions

What is the IUPAC name of 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine (CID 139541052) is 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine is C=CC1=C(C=C)C(C)(C)c2cc(N(c3cc(Cl)cc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)ccc21.
What is the InChIKey of 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine?
The InChIKey is BCNHZLREMJHPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57ClN2/c1-11-47-51-29-25-41(36-59(51)63(3,4)55(47)12-2)68(42-26-30-52-48-19-13-16-22-56(48)64(5,6)60(52)37-42)45-33-40(67)34-46(35-45)69(43-27-31-53-49-20-14-17-23-57(49)65(7,8)61(53)38-43)44-28-32-54-50-21-15-18-24-58(50)66(9,10)62(54)39-44/h11-39H,1-2H2,3-10H3.
What are the key properties of 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine?
3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine has a molecular weight of 913.65 g/mol, XLogP of 18.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1,2-bis(ethenyl)-3,3-dimethylinden-5-yl]-5-chloro-1-N,1-N,3-N-tris(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 139541052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).