3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid

C71H51N5O10 — CID 101061815

IUPAC3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
SMILESO=C(O)c1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccc(N(c5ccc(N(c6ccccc6)c6cccc(C(=O)O)c6)cc5)c5cccc(C(=O)O)c5)cc4)c4cccc(C(=O)O)c4)cc3)c3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C71H51N5O10/c77-67(78)47-12-7-21-62(42-47)72(52-17-3-1-4-18-52)54-26-30-56(31-27-54)74(64-23-9-14-49(44-64)69(81)82)58-34-38-60(39-35-58)76(66-25-11-16-51(46-66)71(85)86)61-40-36-59(37-41-61)75(65-24-10-15-50(45-65)70(83)84)57-32-28-55(29-33-57)73(53-19-5-2-6-20-53)63-22-8-13-48(43-63)68(79)80/h1-46H,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKeySBKUQFDSVQZIDG-UHFFFAOYSA-N
MW1134.21 g/mol
LogP17.53
Rot. Bonds20

About 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid

3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid (PubChem CID 101061815) has the molecular formula C71H51N5O10 and a molecular weight of 1134.21 g/mol. Its IUPAC name is 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid.

Molecular Properties

Compound Name3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
PubChem CID101061815
Molecular FormulaC71H51N5O10
Molecular Weight1134.21 g/mol
Exact Mass1133.36
IUPAC Name3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
SMILESO=C(O)c1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccc(N(c5ccc(N(c6ccccc6)c6cccc(C(=O)O)c6)cc5)c5cccc(C(=O)O)c5)cc4)c4cccc(C(=O)O)c4)cc3)c3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C71H51N5O10/c77-67(78)47-12-7-21-62(42-47)72(52-17-3-1-4-18-52)54-26-30-56(31-27-54)74(64-23-9-14-49(44-64)69(81)82)58-34-38-60(39-35-58)76(66-25-11-16-51(46-66)71(85)86)61-40-36-59(37-41-61)75(65-24-10-15-50(45-65)70(83)84)57-32-28-55(29-33-57)73(53-19-5-2-6-20-53)63-22-8-13-48(43-63)68(79)80/h1-46H,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKeySBKUQFDSVQZIDG-UHFFFAOYSA-N
XLogP17.53
TPSA202.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.21
LogP ≤ 517.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid with MolForge

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Related Compounds

1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-[3-(N-phenylanilino)phenyl]anilino)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 58623553
1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 4163727
[3-[3-(4-methyl-N-(4-methylphenyl)anilino)benzoyl]phenyl]-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methanone
CID 58084709
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
4-[[4-(N-phenylanilino)phenyl]methyl]benzoic acid
CID 175081010
3-(N,4-dimethylanilino)benzoic acid
CID 102822798
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid?
The IUPAC name of 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid (CID 101061815) is 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid.
What is the SMILES notation for 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid?
The canonical SMILES for 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid is O=C(O)c1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccc(N(c5ccc(N(c6ccccc6)c6cccc(C(=O)O)c6)cc5)c5cccc(C(=O)O)c5)cc4)c4cccc(C(=O)O)c4)cc3)c3cccc(C(=O)O)c3)cc2)c1.
What is the InChIKey of 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid?
The InChIKey is SBKUQFDSVQZIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H51N5O10/c77-67(78)47-12-7-21-62(42-47)72(52-17-3-1-4-18-52)54-26-30-56(31-27-54)74(64-23-9-14-49(44-64)69(81)82)58-34-38-60(39-35-58)76(66-25-11-16-51(46-66)71(85)86)61-40-36-59(37-41-61)75(65-24-10-15-50(45-65)70(83)84)57-32-28-55(29-33-57)73(53-19-5-2-6-20-53)63-22-8-13-48(43-63)68(79)80/h1-46H,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86).
What are the key properties of 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid?
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid has a molecular weight of 1134.21 g/mol, XLogP of 17.53, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid is sourced from PubChem (CID 101061815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).