chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone

C43H42Cl6N2O6 — CID 139091269

IUPACchloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
SMILESCC(C)(C)c1cc2c3c4c5cc(C(C)(C)C)cc6c7c(c(c1)c2c65)[C@@H]1O[C@H]7[C@@H]2C(=O)N(CCCCCN5C(=O)[C@@H]6[C@H](C5=O)[C@H]4O[C@H]36)C(=O)[C@@H]21.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C41H40N2O6.2CHCl3/c1-40(2,3)16-12-18-22-19(13-16)25-27-21-15-17(41(4,5)6)14-20(23(21)22)26-24(18)32-28-30(34(26)48-32)38(46)42(36(28)44)10-8-7-9-11-43-37(45)29-31(39(43)47)35(27)49-33(25)29;2*2-1(3)4/h12-15,28-35H,7-11H2,1-6H3;2*1H/t28-,29+,30+,31-,32-,33+,34+,35-;;
InChIKeyAZYYXSODFPDFRA-LIMRTTGCSA-N
MW895.53 g/mol
LogP10.79
Rot. Bonds

About chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone

chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone (PubChem CID 139091269) has the molecular formula C43H42Cl6N2O6 and a molecular weight of 895.53 g/mol. Its IUPAC name is chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone.

Molecular Properties

Compound Namechloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
PubChem CID139091269
Molecular FormulaC43H42Cl6N2O6
Molecular Weight895.53 g/mol
Exact Mass892.12
IUPAC Namechloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
SMILESCC(C)(C)c1cc2c3c4c5cc(C(C)(C)C)cc6c7c(c(c1)c2c65)[C@@H]1O[C@H]7[C@@H]2C(=O)N(CCCCCN5C(=O)[C@@H]6[C@H](C5=O)[C@H]4O[C@H]36)C(=O)[C@@H]21.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C41H40N2O6.2CHCl3/c1-40(2,3)16-12-18-22-19(13-16)25-27-21-15-17(41(4,5)6)14-20(23(21)22)26-24(18)32-28-30(34(26)48-32)38(46)42(36(28)44)10-8-7-9-11-43-37(45)29-31(39(43)47)35(27)49-33(25)29;2*2-1(3)4/h12-15,28-35H,7-11H2,1-6H3;2*1H/t28-,29+,30+,31-,32-,33+,34+,35-;;
InChIKeyAZYYXSODFPDFRA-LIMRTTGCSA-N
XLogP10.79
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.53
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone 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

(2R,3aR,4S,7R,7aS,9R,10aR, 11S,14R,14aS)-rel-3a,4,7,7a,10a,11,14,14a-Octahydro-4,14:7,11-diepoxy-2,9-propanonaphtho[1,2-f:5,6-f']diisoindole-1,3,8,10-tetrone
CID 139075235
(1S,2R,4S,15S,17R,18S,19R,27R)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
CID 10983078
(1S,7R,13S,19R)-10,22-dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone
CID 11729673
(2R,4S,21S,23R)-9,16-ditert-butyl-3,22-dioxa-27,31-diazaundecacyclo[29.2.1.124,27.02,6.04,33.05,14.07,12.011,20.013,18.019,23.021,25]pentatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,32,34,35-tetrone
CID 44470721
(2S,4R,21R,23S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
CID 44470849
10,22-Dimethyl-25,26-dioxa-10,22-diazaoctacyclo[17.5.1.17,13.02,18.03,15.06,14.08,12.020,24]hexacosa-2(18),3(15),4,6(14),16-pentaene-9,11,21,23-tetrone
CID 73076508
3,16-Dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
CID 85355221
(2S,4R,15R,17S)-3,16-dioxa-21,25-diazanonacyclo[23.2.1.118,21.02,6.04,27.05,10.09,14.013,17.015,19]nonacosa-5,7,9,11,13-pentaene-20,26,28,29-tetrone
CID 101483315
(1R,2S,4R,21R,23S,24R,25S,35S)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone
CID 139091270

Frequently Asked Questions

What is the IUPAC name of chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone?
The IUPAC name of chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone (CID 139091269) is chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone.
What is the SMILES notation for chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone?
The canonical SMILES for chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone is CC(C)(C)c1cc2c3c4c5cc(C(C)(C)C)cc6c7c(c(c1)c2c65)[C@@H]1O[C@H]7[C@@H]2C(=O)N(CCCCCN5C(=O)[C@@H]6[C@H](C5=O)[C@H]4O[C@H]36)C(=O)[C@@H]21.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone?
The InChIKey is AZYYXSODFPDFRA-LIMRTTGCSA-N. The full InChI is InChI=1S/C41H40N2O6.2CHCl3/c1-40(2,3)16-12-18-22-19(13-16)25-27-21-15-17(41(4,5)6)14-20(23(21)22)26-24(18)32-28-30(34(26)48-32)38(46)42(36(28)44)10-8-7-9-11-43-37(45)29-31(39(43)47)35(27)49-33(25)29;2*2-1(3)4/h12-15,28-35H,7-11H2,1-6H3;2*1H/t28-,29+,30+,31-,32-,33+,34+,35-;;.
What are the key properties of chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone?
chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone has a molecular weight of 895.53 g/mol, XLogP of 10.79, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;(1S,2R,4S,21S,23R,24S,25R,35R)-9,16-ditert-butyl-3,22-dioxa-27,33-diazaundecacyclo[31.2.1.124,27.02,6.04,35.05,14.07,12.011,20.013,18.019,23.021,25]heptatriaconta-5,7,9,11,13(18),14,16,19-octaene-26,34,36,37-tetrone is sourced from PubChem (CID 139091269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).