2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole

C29H31N5O5S — CID 173428549

IUPAC2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole
SMILESCC(C)c1cc2ccccc2c(S(=O)(=O)O)c1C(C)C.O=[N+]([O-])C1=NN(c2ccccc2)N(c2ccccc2)N1
InChIInChI=1S/C16H20O3S.C13H11N5O2/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4;19-18(20)13-14-16(11-7-3-1-4-8-11)17(15-13)12-9-5-2-6-10-12/h5-11H,1-4H3,(H,17,18,19);1-10H,(H,14,15)
InChIKeyGOHDJWRMRBFAMK-UHFFFAOYSA-N
MW561.66 g/mol
LogP6.31
Rot. Bonds5

About 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole

2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole (PubChem CID 173428549) has the molecular formula C29H31N5O5S and a molecular weight of 561.66 g/mol. Its IUPAC name is 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole.

Molecular Properties

Compound Name2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole
PubChem CID173428549
Molecular FormulaC29H31N5O5S
Molecular Weight561.66 g/mol
Exact Mass561.20
IUPAC Name2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole
SMILESCC(C)c1cc2ccccc2c(S(=O)(=O)O)c1C(C)C.O=[N+]([O-])C1=NN(c2ccccc2)N(c2ccccc2)N1
InChIInChI=1S/C16H20O3S.C13H11N5O2/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4;19-18(20)13-14-16(11-7-3-1-4-8-11)17(15-13)12-9-5-2-6-10-12/h5-11H,1-4H3,(H,17,18,19);1-10H,(H,14,15)
InChIKeyGOHDJWRMRBFAMK-UHFFFAOYSA-N
XLogP6.31
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole?
The IUPAC name of 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole (CID 173428549) is 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole.
What is the SMILES notation for 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole?
The canonical SMILES for 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole is CC(C)c1cc2ccccc2c(S(=O)(=O)O)c1C(C)C.O=[N+]([O-])C1=NN(c2ccccc2)N(c2ccccc2)N1.
What is the InChIKey of 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole?
The InChIKey is GOHDJWRMRBFAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S.C13H11N5O2/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4;19-18(20)13-14-16(11-7-3-1-4-8-11)17(15-13)12-9-5-2-6-10-12/h5-11H,1-4H3,(H,17,18,19);1-10H,(H,14,15).
What are the key properties of 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole?
2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole has a molecular weight of 561.66 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(propan-2-yl)naphthalene-1-sulfonic acid;5-nitro-2,3-diphenyl-1H-tetrazole is sourced from PubChem (CID 173428549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).