3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane

C57H93N11 — CID 123580985

IUPAC3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane
SMILESC1CC2CC3CC4CC5CCCC(C6CCC7C(N6)C6NC(CCC6C6NC8C9CCC%10NC9C9NC(CNC9C8NC76)C6CCCC7CC(CC8CC9CCCC%10C9N8)NC76)C(C1)C2N3)C5N4
InChIInChI=1S/C57H93N11/c1-5-26-19-30-23-31-20-27-6-2-10-35(46(27)60-31)42-17-14-39-50(64-42)49-38(13-16-41(63-49)34(9-1)45(26)59-30)51-52(39)68-57-54(67-51)40-15-18-43-36-11-3-7-28-21-32(61-47(28)36)24-33-22-29-8-4-12-37(48(29)62-33)44-25-58-55(57)56(66-44)53(40)65-43/h26-68H,1-25H2
InChIKeyAGUJUWZXYSEOLH-UHFFFAOYSA-N
MW932.45 g/mol
LogP3.58
Rot. Bonds

About 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane

3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane (PubChem CID 123580985) has the molecular formula C57H93N11 and a molecular weight of 932.45 g/mol. Its IUPAC name is 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane.

Molecular Properties

Compound Name3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane
PubChem CID123580985
Molecular FormulaC57H93N11
Molecular Weight932.45 g/mol
Exact Mass931.76
IUPAC Name3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane
SMILESC1CC2CC3CC4CC5CCCC(C6CCC7C(N6)C6NC(CCC6C6NC8C9CCC%10NC9C9NC(CNC9C8NC76)C6CCCC7CC(CC8CC9CCCC%10C9N8)NC76)C(C1)C2N3)C5N4
InChIInChI=1S/C57H93N11/c1-5-26-19-30-23-31-20-27-6-2-10-35(46(27)60-31)42-17-14-39-50(64-42)49-38(13-16-41(63-49)34(9-1)45(26)59-30)51-52(39)68-57-54(67-51)40-15-18-43-36-11-3-7-28-21-32(61-47(28)36)24-33-22-29-8-4-12-37(48(29)62-33)44-25-58-55(57)56(66-44)53(40)65-43/h26-68H,1-25H2
InChIKeyAGUJUWZXYSEOLH-UHFFFAOYSA-N
XLogP3.58
TPSA132.33 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.45
LogP ≤ 53.58
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane?
The IUPAC name of 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane (CID 123580985) is 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane.
What is the SMILES notation for 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane?
The canonical SMILES for 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane is C1CC2CC3CC4CC5CCCC(C6CCC7C(N6)C6NC(CCC6C6NC8C9CCC%10NC9C9NC(CNC9C8NC76)C6CCCC7CC(CC8CC9CCCC%10C9N8)NC76)C(C1)C2N3)C5N4.
What is the InChIKey of 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane?
The InChIKey is AGUJUWZXYSEOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H93N11/c1-5-26-19-30-23-31-20-27-6-2-10-35(46(27)60-31)42-17-14-39-50(64-42)49-38(13-16-41(63-49)34(9-1)45(26)59-30)51-52(39)68-57-54(67-51)40-15-18-43-36-11-3-7-28-21-32(61-47(28)36)24-33-22-29-8-4-12-37(48(29)62-33)44-25-58-55(57)56(66-44)53(40)65-43/h26-68H,1-25H2.
What are the key properties of 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane?
3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane has a molecular weight of 932.45 g/mol, XLogP of 3.58, 0 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,18,22,34,46,50,57,60,63,66-undecazaheptadecacyclo[37.17.4.411,29.116,19.121,24.144,47.149,52.04,58.05,35.07,33.012,17.023,28.036,59.040,45.051,56.08,65.032,64]octahexacontane is sourced from PubChem (CID 123580985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).