4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid

C32H24N4O2S2 — CID 155711548

IUPAC4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(-c3ccc(CSc4ccc(-c5nn[nH]n5)cc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C32H24N4O2S2/c37-32(38)30-18-13-25(28-3-1-2-4-29(28)30)20-40-27-14-9-23(10-15-27)22-7-5-21(6-8-22)19-39-26-16-11-24(12-17-26)31-33-35-36-34-31/h1-18H,19-20H2,(H,37,38)(H,33,34,35,36)
InChIKeyPRKKKTPAUWLZJM-UHFFFAOYSA-N
MW560.70 g/mol
LogP7.97
Rot. Bonds9

About 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid

4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid (PubChem CID 155711548) has the molecular formula C32H24N4O2S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid
PubChem CID155711548
Molecular FormulaC32H24N4O2S2
Molecular Weight560.70 g/mol
Exact Mass560.13
IUPAC Name4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(-c3ccc(CSc4ccc(-c5nn[nH]n5)cc4)cc3)cc2)c2ccccc12
InChIInChI=1S/C32H24N4O2S2/c37-32(38)30-18-13-25(28-3-1-2-4-29(28)30)20-40-27-14-9-23(10-15-27)22-7-5-21(6-8-22)19-39-26-16-11-24(12-17-26)31-33-35-36-34-31/h1-18H,19-20H2,(H,37,38)(H,33,34,35,36)
InChIKeyPRKKKTPAUWLZJM-UHFFFAOYSA-N
XLogP7.97
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
CID 71583995
4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid
CID 57457055
5-(4-ethylsulfanylphenyl)-2H-tetrazole
CID 82650245
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
3-phenyl-5-(2H-tetrazol-5-yl)benzoic acid
CID 53427079
2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
CID 91016277
5-[4-[2,2-diphenyl-1-[4-(2H-tetrazol-5-yl)phenyl]ethenyl]phenyl]-2H-tetrazole
CID 146430659
5-[4-[2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]phenyl]-2H-tetrazole
CID 15279617
4-[[4-(2H-tetrazol-5-yl)anilino]methyl]benzoic acid
CID 57457060
N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide
CID 145152753
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
(2S)-2-amino-3-[4-(2H-tetrazol-5-yl)phenyl]propanoic acid
CID 69315806

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid (CID 155711548) is 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(CSc2ccc(-c3ccc(CSc4ccc(-c5nn[nH]n5)cc4)cc3)cc2)c2ccccc12.
What is the InChIKey of 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid?
The InChIKey is PRKKKTPAUWLZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O2S2/c37-32(38)30-18-13-25(28-3-1-2-4-29(28)30)20-40-27-14-9-23(10-15-27)22-7-5-21(6-8-22)19-39-26-16-11-24(12-17-26)31-33-35-36-34-31/h1-18H,19-20H2,(H,37,38)(H,33,34,35,36).
What are the key properties of 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid?
4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid has a molecular weight of 560.70 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[4-(2H-tetrazol-5-yl)phenyl]sulfanylmethyl]phenyl]phenyl]sulfanylmethyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 155711548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).