2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane

C36H28Cl2N4O2 — CID 91161293

IUPAC2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane
SMILESCC.CCn1c2ccccc2c2ccc3c(c21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1c(ccc3c4ccccc4n(CC)c13)N=2
InChIInChI=1S/C34H22Cl2N4O2.C2H6/c1-3-39-23-11-7-5-9-17(23)19-13-15-21-31(29(19)39)41-33-25(35)28-34(26(36)27(33)37-21)42-32-22(38-28)16-14-20-18-10-6-8-12-24(18)40(4-2)30(20)32;1-2/h5-16H,3-4H2,1-2H3;1-2H3
InChIKeyJSAPYHKFDHXTFR-UHFFFAOYSA-N
MW619.55 g/mol
LogP10.39
Rot. Bonds2

About 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane

2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane (PubChem CID 91161293) has the molecular formula C36H28Cl2N4O2 and a molecular weight of 619.55 g/mol. Its IUPAC name is 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane.

Molecular Properties

Compound Name2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane
PubChem CID91161293
Molecular FormulaC36H28Cl2N4O2
Molecular Weight619.55 g/mol
Exact Mass618.16
IUPAC Name2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane
SMILESCC.CCn1c2ccccc2c2ccc3c(c21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1c(ccc3c4ccccc4n(CC)c13)N=2
InChIInChI=1S/C34H22Cl2N4O2.C2H6/c1-3-39-23-11-7-5-9-17(23)19-13-15-21-31(29(19)39)41-33-25(35)28-34(26(36)27(33)37-21)42-32-22(38-28)16-14-20-18-10-6-8-12-24(18)40(4-2)30(20)32;1-2/h5-16H,3-4H2,1-2H3;1-2H3
InChIKeyJSAPYHKFDHXTFR-UHFFFAOYSA-N
XLogP10.39
TPSA53.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane with MolForge

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Related Compounds

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2,20-dichloro-13,26-dimethyl-4,22-dioxa-13,18,26,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.025,33.027,32]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24,27,29,31,33-hexadecaene
CID 18710171
4,27-diethyl-4,27-diazaheptacyclo[15.11.0.02,14.03,11.05,10.020,28.021,26]octacosa-1(17),2(14),3(11),5,7,9,12,15,18,20(28),21,23,25-tridecaene
CID 177442338
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2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-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 123520490
1-bromo-9-ethylcarbazole
CID 19736997
21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 20520657
2,20-dichloro-14-methyl-32-sulfanyl-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 154965593
9,18-diethyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 159952707
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ethane;9-ethylcarbazole;9-methylcarbazole;propane
CID 158486364

Frequently Asked Questions

What is the IUPAC name of 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane?
The IUPAC name of 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane (CID 91161293) is 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane.
What is the SMILES notation for 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane?
The canonical SMILES for 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane is CC.CCn1c2ccccc2c2ccc3c(c21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1c(ccc3c4ccccc4n(CC)c13)N=2.
What is the InChIKey of 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane?
The InChIKey is JSAPYHKFDHXTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Cl2N4O2.C2H6/c1-3-39-23-11-7-5-9-17(23)19-13-15-21-31(29(19)39)41-33-25(35)28-34(26(36)27(33)37-21)42-32-22(38-28)16-14-20-18-10-6-8-12-24(18)40(4-2)30(20)32;1-2/h5-16H,3-4H2,1-2H3;1-2H3.
What are the key properties of 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane?
2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane has a molecular weight of 619.55 g/mol, XLogP of 10.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-dichloro-7,25-diethyl-4,22-dioxa-7,18,25,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.08,13.023,35.024,32.026,31]hexatriaconta-1(36),2,5(17),6(14),8,10,12,15,18,20,23(35),24(32),26,28,30,33-hexadecaene;ethane is sourced from PubChem (CID 91161293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).