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

C32H18Cl2N4O2 — CID 18710171

IUPAC2,20-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
SMILESCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1c(ccc3c1c1ccccc1n3C)N=2
InChIInChI=1S/C32H18Cl2N4O2/c1-37-21-10-6-4-8-16(21)25-22(37)12-11-18-30(25)40-32-27(34)28-31(26(33)29(32)35-18)39-24-14-23-17(13-19(24)36-28)15-7-3-5-9-20(15)38(23)2/h3-14H,1-2H3
InChIKeySKUPTNFLLMEZJY-UHFFFAOYSA-N
MW561.43 g/mol
LogP8.40
Rot. Bonds

About 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

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 (PubChem CID 18710171) has the molecular formula C32H18Cl2N4O2 and a molecular weight of 561.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,20-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
PubChem CID18710171
Molecular FormulaC32H18Cl2N4O2
Molecular Weight561.43 g/mol
Exact Mass560.08
IUPAC Name2,20-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
SMILESCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1c(ccc3c1c1ccccc1n3C)N=2
InChIInChI=1S/C32H18Cl2N4O2/c1-37-21-10-6-4-8-16(21)25-22(37)12-11-18-30(25)40-32-27(34)28-31(26(33)29(32)35-18)39-24-14-23-17(13-19(24)36-28)15-7-3-5-9-20(15)38(23)2/h3-14H,1-2H3
InChIKeySKUPTNFLLMEZJY-UHFFFAOYSA-N
XLogP8.40
TPSA53.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.43
LogP ≤ 58.40
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-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 with MolForge

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Related Compounds

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
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
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
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;1-[2-(2-methylpropoxy)propoxy]butane;propane
CID 158675006
ethane;bis(9-methylcarbazole)
CID 159710949
10-methyl-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 138662202
3-dibenzofuran-2-yl-9-methylcarbazole
CID 121307339
ethane;9-methylcarbazole;triphenylene
CID 142356751
ethane;9-methyl-3-(9-methylcarbazol-3-yl)carbazole
CID 158738351
9-methyl-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 166026537
5,12-dimethyl-10-[(9-methylcarbazol-2-yl)methyl]indolo[3,2-c]carbazole
CID 134194410
9-methyl-14-oxa-9-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
CID 145449545

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1c(ccc3c1c1ccccc1n3C)N=2.
What is the InChIKey of 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?
The InChIKey is SKUPTNFLLMEZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18Cl2N4O2/c1-37-21-10-6-4-8-16(21)25-22(37)12-11-18-30(25)40-32-27(34)28-31(26(33)29(32)35-18)39-24-14-23-17(13-19(24)36-28)15-7-3-5-9-20(15)38(23)2/h3-14H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 561.43 g/mol, XLogP of 8.40, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18710171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).