6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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

C58H94N10 — CID 123425458

IUPAC6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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(CCC9C8NC76)C6CCCC7CC(CC8CC9CCCC%10C9N8)NC76)C(C1)C2N3)C5N4
InChIInChI=1S/C58H94N10/c1-5-27-21-31-25-32-22-28-6-2-10-36(48(28)60-32)44-18-14-40-52(64-44)51-39(13-17-43(63-51)35(9-1)47(27)59-31)55-56(40)68-58-42-16-20-46-38-12-4-8-30-24-34(62-50(30)38)26-33-23-29-7-3-11-37(49(29)61-33)45-19-15-41(57(58)67-55)53(65-45)54(42)66-46/h27-68H,1-26H2
InChIKeyULBMKUYMEBMBGV-UHFFFAOYSA-N
MW931.46 g/mol
LogP5.02
Rot. Bonds

About 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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

6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 123425458) has the molecular formula C58H94N10 and a molecular weight of 931.46 g/mol. Its IUPAC name is 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 Name6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 CID123425458
Molecular FormulaC58H94N10
Molecular Weight931.46 g/mol
Exact Mass930.77
IUPAC Name6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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(CCC9C8NC76)C6CCCC7CC(CC8CC9CCCC%10C9N8)NC76)C(C1)C2N3)C5N4
InChIInChI=1S/C58H94N10/c1-5-27-21-31-25-32-22-28-6-2-10-36(48(28)60-32)44-18-14-40-52(64-44)51-39(13-17-43(63-51)35(9-1)47(27)59-31)55-56(40)68-58-42-16-20-46-38-12-4-8-30-24-34(62-50(30)38)26-33-23-29-7-3-11-37(49(29)61-33)45-19-15-41(57(58)67-55)53(65-45)54(42)66-46/h27-68H,1-26H2
InChIKeyULBMKUYMEBMBGV-UHFFFAOYSA-N
XLogP5.02
TPSA120.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.46
LogP ≤ 55.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 123425458) is 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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(CCC9C8NC76)C6CCCC7CC(CC8CC9CCCC%10C9N8)NC76)C(C1)C2N3)C5N4.
What is the InChIKey of 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 ULBMKUYMEBMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H94N10/c1-5-27-21-31-25-32-22-28-6-2-10-36(48(28)60-32)44-18-14-40-52(64-44)51-39(13-17-43(63-51)35(9-1)47(27)59-31)55-56(40)68-58-42-16-20-46-38-12-4-8-30-24-34(62-50(30)38)26-33-23-29-7-3-11-37(49(29)61-33)45-19-15-41(57(58)67-55)53(65-45)54(42)66-46/h27-68H,1-26H2.
What are the key properties of 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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?
6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 931.46 g/mol, XLogP of 5.02, 0 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18,22,34,46,50,57,60,63,66-decazaheptadecacyclo[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 123425458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).