4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid

C50H37NO2 — CID 139978857

IUPAC4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(N(c3ccc4c(c3)C(Cc3ccccc3)(Cc3ccccc3)c3ccccc3-4)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C50H37NO2/c52-49(53)40-24-22-37(23-25-40)38-26-28-41(29-27-38)51(48-21-11-17-39-16-7-8-18-43(39)48)42-30-31-45-44-19-9-10-20-46(44)50(47(45)32-42,33-35-12-3-1-4-13-35)34-36-14-5-2-6-15-36/h1-32H,33-34H2,(H,52,53)
InChIKeyJBVXTQOVLDZQTM-UHFFFAOYSA-N
MW683.85 g/mol
LogP12.43
Rot. Bonds9

About 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid

4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid (PubChem CID 139978857) has the molecular formula C50H37NO2 and a molecular weight of 683.85 g/mol. Its IUPAC name is 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid
PubChem CID139978857
Molecular FormulaC50H37NO2
Molecular Weight683.85 g/mol
Exact Mass683.28
IUPAC Name4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(N(c3ccc4c(c3)C(Cc3ccccc3)(Cc3ccccc3)c3ccccc3-4)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C50H37NO2/c52-49(53)40-24-22-37(23-25-40)38-26-28-41(29-27-38)51(48-21-11-17-39-16-7-8-18-43(39)48)42-30-31-45-44-19-9-10-20-46(44)50(47(45)32-42,33-35-12-3-1-4-13-35)34-36-14-5-2-6-15-36/h1-32H,33-34H2,(H,52,53)
InChIKeyJBVXTQOVLDZQTM-UHFFFAOYSA-N
XLogP12.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]-naphthalen-1-ylamino]phenyl]benzoic acid
CID 139978890
N-[4-[9,9-bis[(4-ethenylphenyl)methyl]fluoren-2-yl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 166977720
3-[(9,9-dihexylfluoren-2-yl)-naphthalen-1-ylamino]benzoic acid
CID 139978889
methane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;7-N'-phenyl-2-N',2-N'-bis(4-phenylphenyl)-7-N'-[4-(4-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 162139097
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-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]fluorene-2,7-diamine
CID 58713802
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
N-naphthalen-1-yl-N-(4-phenylphenyl)spiro[benzo[a]fluorene-11,9'-fluorene]-2-amine
CID 145144966
N-naphthalen-1-yl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 58672313
N-naphthalen-1-yl-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]spiro[cyclopentane-1,9'-fluorene]-2'-amine
CID 58672348
N-[4-[4-(N-(3,5-diphenylphenyl)-4-phenylanilino)phenyl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 59861267

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid (CID 139978857) is 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(N(c3ccc4c(c3)C(Cc3ccccc3)(Cc3ccccc3)c3ccccc3-4)c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid?
The InChIKey is JBVXTQOVLDZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37NO2/c52-49(53)40-24-22-37(23-25-40)38-26-28-41(29-27-38)51(48-21-11-17-39-16-7-8-18-43(39)48)42-30-31-45-44-19-9-10-20-46(44)50(47(45)32-42,33-35-12-3-1-4-13-35)34-36-14-5-2-6-15-36/h1-32H,33-34H2,(H,52,53).
What are the key properties of 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid?
4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid has a molecular weight of 683.85 g/mol, XLogP of 12.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(9,9-dibenzylfluoren-2-yl)-naphthalen-1-ylamino]phenyl]benzoic acid is sourced from PubChem (CID 139978857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).