chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene

C56H56Cl6N8 — CID 139052681

IUPACchloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene
SMILESC1=NCCN2CCN=Cc3ccc(cc3)-c3ccc(cc3)/C=N/CCN(CC/N=C/c3ccc(cc3)-c3ccc1cc3)CC/N=C/c1ccc(cc1)-c1ccc(cc1)C=NCC2.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C54H54N8.2CHCl3/c1-13-49-14-2-43(1)37-55-25-31-61-32-26-57-39-45-5-17-51(18-6-45)53-21-9-47(10-22-53)41-59-29-35-62(34-28-56-38-44-3-15-50(49)16-4-44)36-30-60-42-48-11-23-54(24-12-48)52-19-7-46(8-20-52)40-58-27-33-61;2*2-1(3)4/h1-24,37-42H,25-36H2;2*1H/b55-37+,56-38?,57-39+,58-40+,59-41?,60-42?;;
InChIKeyLYDMQQUPCCDGPX-VULNBDAFSA-N
MW1053.84 g/mol
LogP13.21
Rot. Bonds

About chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene

chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene (PubChem CID 139052681) has the molecular formula C56H56Cl6N8 and a molecular weight of 1053.84 g/mol. Its IUPAC name is chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene.

Molecular Properties

Compound Namechloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene
PubChem CID139052681
Molecular FormulaC56H56Cl6N8
Molecular Weight1053.84 g/mol
Exact Mass1050.28
IUPAC Namechloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene
SMILESC1=NCCN2CCN=Cc3ccc(cc3)-c3ccc(cc3)/C=N/CCN(CC/N=C/c3ccc(cc3)-c3ccc1cc3)CC/N=C/c1ccc(cc1)-c1ccc(cc1)C=NCC2.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C54H54N8.2CHCl3/c1-13-49-14-2-43(1)37-55-25-31-61-32-26-57-39-45-5-17-51(18-6-45)53-21-9-47(10-22-53)41-59-29-35-62(34-28-56-38-44-3-15-50(49)16-4-44)36-30-60-42-48-11-23-54(24-12-48)52-19-7-46(8-20-52)40-58-27-33-61;2*2-1(3)4/h1-24,37-42H,25-36H2;2*1H/b55-37+,56-38?,57-39+,58-40+,59-41?,60-42?;;
InChIKeyLYDMQQUPCCDGPX-VULNBDAFSA-N
XLogP13.21
TPSA80.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.84
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper;silver;1,5,12,16,20,27,34,41-octazapentacyclo[14.14.14.27,10.222,25.236,39]pentaconta-5,7,9,11,20,22(48),23,25(47),26,34,36,38,40,45,49-pentadecaene
CID 6394770
6,20,29-tribromo-2,24,25-trioxa-10,13,16,33-tetraza-1-thallapentacyclo[11.11.11.03,8.018,23.026,31]pentatriaconta-3(8),4,6,9,16,18(23),19,21,26(31),27,29,32-dodecaene
CID 16711319
disilver;1,5,13,17,21,29,36,44-octazapentacyclo[15.15.15.17,11.123,27.138,42]pentaconta-5,7(50),8,10,12,21,23,25,27(49),28,36,38(48),39,41,43-pentadecaene;diperchlorate;dihydrate
CID 139155678
1-[5-(4-chlorophenyl)-2-pyridinyl]-4-propan-2-ylpiperazine
CID 15951315
2-(1-chloroethyl)-5-methyl-3-piperidin-1-ylimidazo[4,5-b]pyridine
CID 83017886
2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66081650
2-(1-chloroethyl)-1-piperidin-1-ylimidazo[4,5-c]pyridine
CID 83018634
3,4-dihydroisoquinoline;sulfane
CID 87761448
5,16-dibromo-1,9,12,20-tetrazatetracyclo[18.2.2.13,7.114,18]hexacosa-3(26),4,6,8,12,14,16,18(25)-octaene-25,26-diol
CID 136717154
1-[4-(4-chlorophenyl)-2-pyridinyl]piperazine
CID 171059987
[2-(4-phenylphenyl)quinolin-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 175976481
2-(1-chloroethyl)-3-(2-methylcyclopropyl)quinazolin-4-one
CID 62409793

Frequently Asked Questions

What is the IUPAC name of chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene?
The IUPAC name of chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene (CID 139052681) is chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene.
What is the SMILES notation for chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene?
The canonical SMILES for chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene is C1=NCCN2CCN=Cc3ccc(cc3)-c3ccc(cc3)/C=N/CCN(CC/N=C/c3ccc(cc3)-c3ccc1cc3)CC/N=C/c1ccc(cc1)-c1ccc(cc1)C=NCC2.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene?
The InChIKey is LYDMQQUPCCDGPX-VULNBDAFSA-N. The full InChI is InChI=1S/C54H54N8.2CHCl3/c1-13-49-14-2-43(1)37-55-25-31-61-32-26-57-39-45-5-17-51(18-6-45)53-21-9-47(10-22-53)41-59-29-35-62(34-28-56-38-44-3-15-50(49)16-4-44)36-30-60-42-48-11-23-54(24-12-48)52-19-7-46(8-20-52)40-58-27-33-61;2*2-1(3)4/h1-24,37-42H,25-36H2;2*1H/b55-37+,56-38?,57-39+,58-40+,59-41?,60-42?;;.
What are the key properties of chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene?
chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene has a molecular weight of 1053.84 g/mol, XLogP of 13.21, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;1,4,15,18,21,32,37,48-octazaoctacyclo[16.16.16.26,9.210,13.223,26.227,30.239,42.243,46]dohexaconta-4,6,8,10,12,14,21,23(58),24,26(57),27(56),28,30(55),31,37,39,41,43,45,47,51,53,59,61-tetracosaene is sourced from PubChem (CID 139052681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).