5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide

C30H32Br2N8 — CID 173436491

IUPAC5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide
SMILESBr.Br.c1ccc(N2N=C(CCCCC3=NN(c4ccccc4)N(c4ccccc4)N3)NN2c2ccccc2)cc1
InChIInChI=1S/C30H30N8.2BrH/c1-5-15-25(16-6-1)35-31-29(32-36(35)26-17-7-2-8-18-26)23-13-14-24-30-33-37(27-19-9-3-10-20-27)38(34-30)28-21-11-4-12-22-28;;/h1-12,15-22H,13-14,23-24H2,(H,31,32)(H,33,34);2*1H
InChIKeyIEZDHGODPZVWQO-UHFFFAOYSA-N
MW664.45 g/mol
LogP7.22
Rot. Bonds9

About 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide

5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide (PubChem CID 173436491) has the molecular formula C30H32Br2N8 and a molecular weight of 664.45 g/mol. Its IUPAC name is 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide.

Molecular Properties

Compound Name5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide
PubChem CID173436491
Molecular FormulaC30H32Br2N8
Molecular Weight664.45 g/mol
Exact Mass662.11
IUPAC Name5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide
SMILESBr.Br.c1ccc(N2N=C(CCCCC3=NN(c4ccccc4)N(c4ccccc4)N3)NN2c2ccccc2)cc1
InChIInChI=1S/C30H30N8.2BrH/c1-5-15-25(16-6-1)35-31-29(32-36(35)26-17-7-2-8-18-26)23-13-14-24-30-33-37(27-19-9-3-10-20-27)38(34-30)28-21-11-4-12-22-28;;/h1-12,15-22H,13-14,23-24H2,(H,31,32)(H,33,34);2*1H
InChIKeyIEZDHGODPZVWQO-UHFFFAOYSA-N
XLogP7.22
TPSA61.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.45
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide?
The IUPAC name of 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide (CID 173436491) is 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide.
What is the SMILES notation for 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide?
The canonical SMILES for 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide is Br.Br.c1ccc(N2N=C(CCCCC3=NN(c4ccccc4)N(c4ccccc4)N3)NN2c2ccccc2)cc1.
What is the InChIKey of 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide?
The InChIKey is IEZDHGODPZVWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8.2BrH/c1-5-15-25(16-6-1)35-31-29(32-36(35)26-17-7-2-8-18-26)23-13-14-24-30-33-37(27-19-9-3-10-20-27)38(34-30)28-21-11-4-12-22-28;;/h1-12,15-22H,13-14,23-24H2,(H,31,32)(H,33,34);2*1H.
What are the key properties of 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide?
5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide has a molecular weight of 664.45 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-diphenyl-1H-tetrazol-5-yl)butyl]-2,3-diphenyl-1H-tetrazole;dihydrobromide is sourced from PubChem (CID 173436491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).