3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide

C44H66Br8N12 — CID 86751731

IUPAC3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.Br.c1cc2nc(c1)CNCCN(Cc1ccc(CN3CCNCc4cccc(n4)CNCCNCc4cccc(n4)C3)cc1)Cc1cccc(n1)CNCCNC2
InChIInChI=1S/C44H58N12.8BrH/c1-5-37-25-45-17-19-47-27-41-9-3-11-43(53-41)33-55(23-21-49-29-39(7-1)51-37)31-35-13-15-36(16-14-35)32-56-24-22-50-30-40-8-2-6-38(52-40)26-46-18-20-48-28-42-10-4-12-44(34-56)54-42;;;;;;;;/h1-16,45-50H,17-34H2;8*1H
InChIKeyIRPGAZNHOJDCFO-UHFFFAOYSA-N
MW1402.33 g/mol
LogP7.86
Rot. Bonds4

About 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide

3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide (PubChem CID 86751731) has the molecular formula C44H66Br8N12 and a molecular weight of 1402.33 g/mol. Its IUPAC name is 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide.

Molecular Properties

Compound Name3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide
PubChem CID86751731
Molecular FormulaC44H66Br8N12
Molecular Weight1402.33 g/mol
Exact Mass1393.90
IUPAC Name3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide
SMILESBr.Br.Br.Br.Br.Br.Br.Br.c1cc2nc(c1)CNCCN(Cc1ccc(CN3CCNCc4cccc(n4)CNCCNCc4cccc(n4)C3)cc1)Cc1cccc(n1)CNCCNC2
InChIInChI=1S/C44H58N12.8BrH/c1-5-37-25-45-17-19-47-27-41-9-3-11-43(53-41)33-55(23-21-49-29-39(7-1)51-37)31-35-13-15-36(16-14-35)32-56-24-22-50-30-40-8-2-6-38(52-40)26-46-18-20-48-28-42-10-4-12-44(34-56)54-42;;;;;;;;/h1-16,45-50H,17-34H2;8*1H
InChIKeyIRPGAZNHOJDCFO-UHFFFAOYSA-N
XLogP7.86
TPSA130.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001402.33
LogP ≤ 57.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide with MolForge

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Related Compounds

6-benzyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 15069690
1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-13-one
CID 137393075
1,9,12,17-tetrazatricyclo[10.2.2.13,7]heptadeca-3,5,7(17)-trien-14-one
CID 137393074
6-methyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene;molecular hydrogen
CID 142978119
3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
CID 56616203
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
N'-(pyridin-4-ylmethyl)-N-[2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethyl]propane-1,3-diamine
CID 170362720
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaene;trichloroiron
CID 11395537
azane;1-benzylpiperazine
CID 174866973
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide?
The IUPAC name of 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide (CID 86751731) is 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide.
What is the SMILES notation for 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide?
The canonical SMILES for 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide is Br.Br.Br.Br.Br.Br.Br.Br.c1cc2nc(c1)CNCCN(Cc1ccc(CN3CCNCc4cccc(n4)CNCCNCc4cccc(n4)C3)cc1)Cc1cccc(n1)CNCCNC2.
What is the InChIKey of 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide?
The InChIKey is IRPGAZNHOJDCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N12.8BrH/c1-5-37-25-45-17-19-47-27-41-9-3-11-43(53-41)33-55(23-21-49-29-39(7-1)51-37)31-35-13-15-36(16-14-35)32-56-24-22-50-30-40-8-2-6-38(52-40)26-46-18-20-48-28-42-10-4-12-44(34-56)54-42;;;;;;;;/h1-16,45-50H,17-34H2;8*1H.
What are the key properties of 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide?
3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide has a molecular weight of 1402.33 g/mol, XLogP of 7.86, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaen-3-ylmethyl)phenyl]methyl]-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(22),8,10,12(24),19(23),20-hexaene;octahydrobromide is sourced from PubChem (CID 86751731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).