4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid

C50H38N2O2 — CID 139978890

IUPAC4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3cccc4ccccc34)cc21
InChIInChI=1S/C50H38N2O2/c1-50(2)46-32-41(51(38-14-5-3-6-15-38)39-16-7-4-8-17-39)28-30-44(46)45-31-29-42(33-47(45)50)52(48-19-11-13-36-12-9-10-18-43(36)48)40-26-24-35(25-27-40)34-20-22-37(23-21-34)49(53)54/h3-33H,1-2H3,(H,53,54)
InChIKeyBLXFVNCTLUYKIR-UHFFFAOYSA-N
MW698.87 g/mol
LogP13.45
Rot. Bonds8

About 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid

4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid (PubChem CID 139978890) has the molecular formula C50H38N2O2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid
PubChem CID139978890
Molecular FormulaC50H38N2O2
Molecular Weight698.87 g/mol
Exact Mass698.29
IUPAC Name4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3cccc4ccccc34)cc21
InChIInChI=1S/C50H38N2O2/c1-50(2)46-32-41(51(38-14-5-3-6-15-38)39-16-7-4-8-17-39)28-30-44(46)45-31-29-42(33-47(45)50)52(48-19-11-13-36-12-9-10-18-43(36)48)40-26-24-35(25-27-40)34-20-22-37(23-21-34)49(53)54/h3-33H,1-2H3,(H,53,54)
InChIKeyBLXFVNCTLUYKIR-UHFFFAOYSA-N
XLogP13.45
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 513.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]fluorene-2,7-diamine
CID 58713802
1-N-(9,9-dimethylfluoren-2-yl)-4-N-naphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 59025130
9,9-dimethyl-N-naphthalen-1-yl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118245872
9,9-dimethyl-N-[4-[4-[N-naphthalen-1-yl-4-(3-phenylphenyl)anilino]phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine;N-[4-(3-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]naphthalen-1-amine
CID 158708214
6,6,12,12-tetramethyl-2-N,2-N,8-N,8-N-tetrakis[4-(N-naphthalen-1-ylanilino)phenyl]indeno[1,2-b]fluorene-2,8-diamine
CID 59801002
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]naphthalen-1-amine;N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]naphthalen-2-amine;9,9-dimethyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]fluoren-2-amine
CID 160741584
4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid
CID 139978857
9,9-dimethyl-N-[4-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-2,5-diphenylphenyl]phenyl]-N-phenylfluoren-2-amine
CID 176611486
4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid
CID 139978978
2-N-(9,9-dimethylfluoren-2-yl)-7-N-[7-(N-(9,9-dimethylfluoren-2-yl)anilino)phenanthren-2-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine;2-N,7-N-dinaphthalen-1-yl-2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-7-N-phenylphenanthrene-2,7-diamine;2-N-naphthalen-1-yl-7-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N-phenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
CID 158290526
9,9-dimethyl-7-[(E)-2-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 89068043
N-[4-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]fluoren-2-amine;N-[4-[4-(N-(4-naphthalen-2-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine
CID 162201655

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid (CID 139978890) is 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc(N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)c3cccc4ccccc34)cc21.
What is the InChIKey of 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid?
The InChIKey is BLXFVNCTLUYKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2O2/c1-50(2)46-32-41(51(38-14-5-3-6-15-38)39-16-7-4-8-17-39)28-30-44(46)45-31-29-42(33-47(45)50)52(48-19-11-13-36-12-9-10-18-43(36)48)40-26-24-35(25-27-40)34-20-22-37(23-21-34)49(53)54/h3-33H,1-2H3,(H,53,54).
What are the key properties of 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid?
4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid has a molecular weight of 698.87 g/mol, XLogP of 13.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid is sourced from PubChem (CID 139978890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).