7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide

C49H71Br7N6O2 — CID 141248550

IUPAC7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Brc1ccc(C(c2ccc(CN3CCCNCc4cccc(c4)CNCCC3)cc2)c2ccc(CN3CCCNCc4cccc(c4)CNCCC3)cc2)cc1.O.O
InChIInChI=1S/C49H61BrN6.6BrH.2H2O/c50-48-21-19-47(20-22-48)49(45-15-11-39(12-16-45)37-55-27-3-23-51-33-41-7-1-8-42(31-41)34-52-24-4-28-55)46-17-13-40(14-18-46)38-56-29-5-25-53-35-43-9-2-10-44(32-43)36-54-26-6-30-56;;;;;;;;/h1-2,7-22,31-32,49,51-54H,3-6,23-30,33-38H2;6*1H;2*1H2
InChIKeyGEKGXZXNQZOAKB-UHFFFAOYSA-N
MW1335.47 g/mol
LogP10.40
Rot. Bonds7

About 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide

7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide (PubChem CID 141248550) has the molecular formula C49H71Br7N6O2 and a molecular weight of 1335.47 g/mol. Its IUPAC name is 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide.

Molecular Properties

Compound Name7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide
PubChem CID141248550
Molecular FormulaC49H71Br7N6O2
Molecular Weight1335.47 g/mol
Exact Mass1327.99
IUPAC Name7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Brc1ccc(C(c2ccc(CN3CCCNCc4cccc(c4)CNCCC3)cc2)c2ccc(CN3CCCNCc4cccc(c4)CNCCC3)cc2)cc1.O.O
InChIInChI=1S/C49H61BrN6.6BrH.2H2O/c50-48-21-19-47(20-22-48)49(45-15-11-39(12-16-45)37-55-27-3-23-51-33-41-7-1-8-42(31-41)34-52-24-4-28-55)46-17-13-40(14-18-46)38-56-29-5-25-53-35-43-9-2-10-44(32-43)36-54-26-6-30-56;;;;;;;;/h1-2,7-22,31-32,49,51-54H,3-6,23-30,33-38H2;6*1H;2*1H2
InChIKeyGEKGXZXNQZOAKB-UHFFFAOYSA-N
XLogP10.40
TPSA117.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.47
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide with MolForge

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Related Compounds

11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
7-[[3-[(4-methylphenyl)-[3-(3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 25132808
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
1-[(4-bromophenyl)methyl]piperidine;phenylmethanamine
CID 174819017
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
3-benzyl-3,7,10,14-tetrazabicyclo[14.2.2]icosa-1(18),16,19-triene
CID 11111338
2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
CID 112719850
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[2-(4-bromophenyl)propyl]-1,4-diazepane
CID 82094588
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide?
The IUPAC name of 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide (CID 141248550) is 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide.
What is the SMILES notation for 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide?
The canonical SMILES for 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide is Br.Br.Br.Br.Br.Br.Brc1ccc(C(c2ccc(CN3CCCNCc4cccc(c4)CNCCC3)cc2)c2ccc(CN3CCCNCc4cccc(c4)CNCCC3)cc2)cc1.O.O.
What is the InChIKey of 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide?
The InChIKey is GEKGXZXNQZOAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61BrN6.6BrH.2H2O/c50-48-21-19-47(20-22-48)49(45-15-11-39(12-16-45)37-55-27-3-23-51-33-41-7-1-8-42(31-41)34-52-24-4-28-55)46-17-13-40(14-18-46)38-56-29-5-25-53-35-43-9-2-10-44(32-43)36-54-26-6-30-56;;;;;;;;/h1-2,7-22,31-32,49,51-54H,3-6,23-30,33-38H2;6*1H;2*1H2.
What are the key properties of 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide?
7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide has a molecular weight of 1335.47 g/mol, XLogP of 10.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(4-bromophenyl)-[4-(3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-trien-7-ylmethyl)phenyl]methyl]phenyl]methyl]-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene;dihydrate;hexahydrobromide is sourced from PubChem (CID 141248550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).