6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane

C46H78N10 — CID 123533832

IUPAC6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane
SMILESC1CC2CC3CCC4C(N3)C3NC(CCC3C3NC5C6CCC7CC8CCC(CC9CCC(CC%10CCC(C(N%10)C6N7)C5NC43)N9)N8)CC3CCC(CC1N2)N3
InChIInChI=1S/C46H78N10/c1-5-27-19-31-9-13-35-39(51-31)40-36(14-10-32(52-40)20-28-6-2-24(48-28)17-23(1)47-27)44-43(35)55-45-37-15-11-33-21-29-7-3-25(49-29)18-26-4-8-30(50-26)22-34-12-16-38(46(45)56-44)42(54-34)41(37)53-33/h23-56H,1-22H2
InChIKeyOVTSJEMVTUJZNL-UHFFFAOYSA-N
MW771.20 g/mol
LogP2.48
Rot. Bonds

About 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane

6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane (PubChem CID 123533832) has the molecular formula C46H78N10 and a molecular weight of 771.20 g/mol. Its IUPAC name is 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane.

Molecular Properties

Compound Name6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane
PubChem CID123533832
Molecular FormulaC46H78N10
Molecular Weight771.20 g/mol
Exact Mass770.64
IUPAC Name6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane
SMILESC1CC2CC3CCC4C(N3)C3NC(CCC3C3NC5C6CCC7CC8CCC(CC9CCC(CC%10CCC(C(N%10)C6N7)C5NC43)N9)N8)CC3CCC(CC1N2)N3
InChIInChI=1S/C46H78N10/c1-5-27-19-31-9-13-35-39(51-31)40-36(14-10-32(52-40)20-28-6-2-24(48-28)17-23(1)47-27)44-43(35)55-45-37-15-11-33-21-29-7-3-25(49-29)18-26-4-8-30(50-26)22-34-12-16-38(46(45)56-44)42(54-34)41(37)53-33/h23-56H,1-22H2
InChIKeyOVTSJEMVTUJZNL-UHFFFAOYSA-N
XLogP2.48
TPSA120.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.20
LogP ≤ 52.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane with MolForge

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Related Compounds

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
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
39,42,45,48,51,54,58,59,60,61,62,63-Dodecazahexadecacyclo[35.18.2.12,5.17,10.115,18.120,23.128,31.133,36.011,50.014,49.024,44.027,43.038,55.040,53.041,46.047,52]trihexacontane
CID 123932062
CID 173749851
CID 173749851

Frequently Asked Questions

What is the IUPAC name of 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane?
The IUPAC name of 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane (CID 123533832) is 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane.
What is the SMILES notation for 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane?
The canonical SMILES for 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane is C1CC2CC3CCC4C(N3)C3NC(CCC3C3NC5C6CCC7CC8CCC(CC9CCC(CC%10CCC(C(N%10)C6N7)C5NC43)N9)N8)CC3CCC(CC1N2)N3.
What is the InChIKey of 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane?
The InChIKey is OVTSJEMVTUJZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78N10/c1-5-27-19-31-9-13-35-39(51-31)40-36(14-10-32(52-40)20-28-6-2-24(48-28)17-23(1)47-27)44-43(35)55-45-37-15-11-33-21-29-7-3-25(49-29)18-26-4-8-30(50-26)22-34-12-16-38(46(45)56-44)42(54-34)41(37)53-33/h23-56H,1-22H2.
What are the key properties of 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane?
6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane has a molecular weight of 771.20 g/mol, XLogP of 2.48, 0 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,28,45,48,49,50,51,54,55,56-decazatridecacyclo[31.11.4.411,23.113,16.118,21.135,38.140,43.04,46.05,29.07,27.030,47.08,53.026,52]hexapentacontane is sourced from PubChem (CID 123533832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).