2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene

C68H44Cl4N8O4 — CID 138985241

IUPAC2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
SMILESCCn1c2ccccc2c2c3c(ccc21)N=c1c(Cl)c2c(c(Cl)c1O3)=Nc1ccc3c(c1O2)c1ccccc1n3CC.CCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CC
InChIInChI=1S/2C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-21-27(15-25(19)39)41-33-29(35)32-34(30(36)31(33)37-21)42-28-16-26-20(14-22(28)38-32)18-10-6-8-12-24(18)40(26)4-2;1-3-39-21-11-7-5-9-17(21)25-23(39)15-13-19-31(25)41-33-27(35)30-34(28(36)29(33)37-19)42-32-20(38-30)14-16-24-26(32)18-10-6-8-12-22(18)40(24)4-2/h2*5-16H,3-4H2,1-2H3
InChIKeyHMBHXRRITADYHW-UHFFFAOYSA-N
MW1178.96 g/mol
LogP18.73
Rot. Bonds4

About 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene

2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene (PubChem CID 138985241) has the molecular formula C68H44Cl4N8O4 and a molecular weight of 1178.96 g/mol. Its IUPAC name is 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene.

Molecular Properties

Compound Name2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
PubChem CID138985241
Molecular FormulaC68H44Cl4N8O4
Molecular Weight1178.96 g/mol
Exact Mass1176.22
IUPAC Name2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
SMILESCCn1c2ccccc2c2c3c(ccc21)N=c1c(Cl)c2c(c(Cl)c1O3)=Nc1ccc3c(c1O2)c1ccccc1n3CC.CCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CC
InChIInChI=1S/2C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-21-27(15-25(19)39)41-33-29(35)32-34(30(36)31(33)37-21)42-28-16-26-20(14-22(28)38-32)18-10-6-8-12-24(18)40(26)4-2;1-3-39-21-11-7-5-9-17(21)25-23(39)15-13-19-31(25)41-33-27(35)30-34(28(36)29(33)37-19)42-32-20(38-30)14-16-24-26(32)18-10-6-8-12-22(18)40(24)4-2/h2*5-16H,3-4H2,1-2H3
InChIKeyHMBHXRRITADYHW-UHFFFAOYSA-N
XLogP18.73
TPSA106.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.96
LogP ≤ 518.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
The IUPAC name of 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene (CID 138985241) is 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene.
What is the SMILES notation for 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
The canonical SMILES for 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene is CCn1c2ccccc2c2c3c(ccc21)N=c1c(Cl)c2c(c(Cl)c1O3)=Nc1ccc3c(c1O2)c1ccccc1n3CC.CCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CC.
What is the InChIKey of 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
The InChIKey is HMBHXRRITADYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H22Cl2N4O2/c1-3-39-23-11-7-5-9-17(23)19-13-21-27(15-25(19)39)41-33-29(35)32-34(30(36)31(33)37-21)42-28-16-26-20(14-22(28)38-32)18-10-6-8-12-24(18)40(26)4-2;1-3-39-21-11-7-5-9-17(21)25-23(39)15-13-19-31(25)41-33-27(35)30-34(28(36)29(33)37-19)42-32-20(38-30)14-16-24-26(32)18-10-6-8-12-22(18)40(24)4-2/h2*5-16H,3-4H2,1-2H3.
What are the key properties of 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene has a molecular weight of 1178.96 g/mol, XLogP of 18.73, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene;2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene is sourced from PubChem (CID 138985241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).