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

C51H84N12 — CID 123932062

IUPAC39,42,45,48,51,54,58,59,60,61,62,63-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
SMILESC1CC2NC1CC1CCC(N1)C1CCC3C4CCC(CC5CCC(N5)C5CCC6C7CCC(CC8CCC(N8)C8CCC2C2NC9C%10NC1C3NC%10C1NC5C6NC1C9NC82)N7)N4
InChIInChI=1S/C51H84N12/c1-13-34-28-7-8-29-36-15-3-24(54-36)20-25-5-17-38(56-25)32-11-12-33-39-18-6-27(57-39)21-26-4-16-37(55-26)31-10-9-30(35-14-2-23(53-35)19-22(1)52-34)42-43(31)61-50-48(60-42)46-47(59-41(29)40(28)58-46)49-51(50)63-45(33)44(32)62-49/h22-63H,1-21H2
InChIKeyKINOCLUSTFCCRJ-UHFFFAOYSA-N
MW865.32 g/mol
LogP1.01
Rot. Bonds

About 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

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 (PubChem CID 123932062) has the molecular formula C51H84N12 and a molecular weight of 865.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name39,42,45,48,51,54,58,59,60,61,62,63-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
PubChem CID123932062
Molecular FormulaC51H84N12
Molecular Weight865.32 g/mol
Exact Mass864.69
IUPAC Name39,42,45,48,51,54,58,59,60,61,62,63-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
SMILESC1CC2NC1CC1CCC(N1)C1CCC3C4CCC(CC5CCC(N5)C5CCC6C7CCC(CC8CCC(N8)C8CCC2C2NC9C%10NC1C3NC%10C1NC5C6NC1C9NC82)N7)N4
InChIInChI=1S/C51H84N12/c1-13-34-28-7-8-29-36-15-3-24(54-36)20-25-5-17-38(56-25)32-11-12-33-39-18-6-27(57-39)21-26-4-16-37(55-26)31-10-9-30(35-14-2-23(53-35)19-22(1)52-34)42-43(31)61-50-48(60-42)46-47(59-41(29)40(28)58-46)49-51(50)63-45(33)44(32)62-49/h22-63H,1-21H2
InChIKeyKINOCLUSTFCCRJ-UHFFFAOYSA-N
XLogP1.01
TPSA144.36 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.32
LogP ≤ 51.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 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 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
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
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
1-(cyclohexylmethyl)-4-(3-methylbutyl)piperazine;1-(3-methylbutyl)piperidine;2-(3-methylbutyl)pyrrolidine;1-(3-methylbutyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine;2-methylheptane;2-methylhexane;1-methyl-4-(3-methylbutyl)piperazine;2-methyl-1-(3-methylbutyl)pyrrolidine;3-methyl-1-(3-methylbutyl)pyrrolidine;2-methyloctane;1-(4-methylpentyl)piperazine;1-(4-methylpentyl)pyrrolidine;N,N,5-trimethylhexan-1-amine
CID 167579458
cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine
CID 167602672
1-(cyclohexylmethyl)-4-(3-methylbutyl)piperazine;2-(3-methylbutyl)pyrrolidine;1-(3-methylbutyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine;2-methylheptane;2-methylhexane;1-methyl-4-(3-methylbutyl)piperazine;2-methyl-1-(3-methylbutyl)pyrrolidine;3-methyl-1-(3-methylbutyl)pyrrolidine;2-methyloctane;1-(4-methylpentyl)piperazine;1-(4-methylpentyl)pyrrolidine;N,N,5-trimethylhexan-1-amine
CID 167627295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CC2NC1CC1CCC(N1)C1CCC3C4CCC(CC5CCC(N5)C5CCC6C7CCC(CC8CCC(N8)C8CCC2C2NC9C%10NC1C3NC%10C1NC5C6NC1C9NC82)N7)N4.
What is the InChIKey of 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?
The InChIKey is KINOCLUSTFCCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H84N12/c1-13-34-28-7-8-29-36-15-3-24(54-36)20-25-5-17-38(56-25)32-11-12-33-39-18-6-27(57-39)21-26-4-16-37(55-26)31-10-9-30(35-14-2-23(53-35)19-22(1)52-34)42-43(31)61-50-48(60-42)46-47(59-41(29)40(28)58-46)49-51(50)63-45(33)44(32)62-49/h22-63H,1-21H2.
What are the key properties of 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?
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 has a molecular weight of 865.32 g/mol, XLogP of 1.01, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123932062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).