1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane

C36H40Br4N4 — CID 71732809

IUPAC1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESBrc1ccc(CN2CCN(Cc3ccc(Br)cc3)CCN(Cc3ccc(Br)cc3)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C36H40Br4N4/c37-33-9-1-29(2-10-33)25-41-17-19-42(26-30-3-11-34(38)12-4-30)21-23-44(28-32-7-15-36(40)16-8-32)24-22-43(20-18-41)27-31-5-13-35(39)14-6-31/h1-16H,17-28H2
InChIKeyXKKJSSWOIMQNDG-UHFFFAOYSA-N
MW848.36 g/mol
LogP9.06
Rot. Bonds8

About 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 71732809) has the molecular formula C36H40Br4N4 and a molecular weight of 848.36 g/mol. Its IUPAC name is 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID71732809
Molecular FormulaC36H40Br4N4
Molecular Weight848.36 g/mol
Exact Mass844.00
IUPAC Name1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESBrc1ccc(CN2CCN(Cc3ccc(Br)cc3)CCN(Cc3ccc(Br)cc3)CCN(Cc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C36H40Br4N4/c37-33-9-1-29(2-10-33)25-41-17-19-42(26-30-3-11-34(38)12-4-30)21-23-44(28-32-7-15-36(40)16-8-32)24-22-43(20-18-41)27-31-5-13-35(39)14-6-31/h1-16H,17-28H2
InChIKeyXKKJSSWOIMQNDG-UHFFFAOYSA-N
XLogP9.06
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.36
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
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CID 166072778
1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 52542822
4-bromo-1-[(4-bromophenyl)methyl]piperidine
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1-[(4-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 58266760
1-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847697
1-(2-adamantyl)-4-[(4-bromophenyl)methyl]piperazine
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2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]phenol
CID 8529069
1-[(4-bromophenyl)methyl]-4-ethylpiperidine
CID 63456491
1-[(4-bromophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
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4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]pyrimidine
CID 155800347

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 71732809) is 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane is Brc1ccc(CN2CCN(Cc3ccc(Br)cc3)CCN(Cc3ccc(Br)cc3)CCN(Cc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is XKKJSSWOIMQNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Br4N4/c37-33-9-1-29(2-10-33)25-41-17-19-42(26-30-3-11-34(38)12-4-30)21-23-44(28-32-7-15-36(40)16-8-32)24-22-43(20-18-41)27-31-5-13-35(39)14-6-31/h1-16H,17-28H2.
What are the key properties of 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 848.36 g/mol, XLogP of 9.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 71732809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).