2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane

C42H65N3 — CID 174121066

IUPAC2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane
SMILESC1CCC2C(C1)CC1C3C2C2CCCCC2N3C2CCCC3C2N1C1CCCC2C4C5CCCCC5C5CCCCC5C4N3C21
InChIInChI=1S/C42H65N3/c1-2-12-25-24(11-1)23-36-42-37(25)30-17-7-8-19-32(30)43(42)34-21-10-22-35-41(34)44(36)33-20-9-18-31-38-28-15-5-3-13-26(28)27-14-4-6-16-29(27)40(38)45(35)39(31)33/h24-42H,1-23H2
InChIKeyWHPZEPWIJCBTRS-UHFFFAOYSA-N
MW612.00 g/mol
LogP8.51
Rot. Bonds

About 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane

2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane (PubChem CID 174121066) has the molecular formula C42H65N3 and a molecular weight of 612.00 g/mol. Its IUPAC name is 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane.

Molecular Properties

Compound Name2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane
PubChem CID174121066
Molecular FormulaC42H65N3
Molecular Weight612.00 g/mol
Exact Mass611.52
IUPAC Name2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane
SMILESC1CCC2C(C1)CC1C3C2C2CCCCC2N3C2CCCC3C2N1C1CCCC2C4C5CCCCC5C5CCCCC5C4N3C21
InChIInChI=1S/C42H65N3/c1-2-12-25-24(11-1)23-36-42-37(25)30-17-7-8-19-32(30)43(42)34-21-10-22-35-41(34)44(36)33-20-9-18-31-38-28-15-5-3-13-26(28)27-14-4-6-16-29(27)40(38)45(35)39(31)33/h24-42H,1-23H2
InChIKeyWHPZEPWIJCBTRS-UHFFFAOYSA-N
XLogP8.51
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.00
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane with MolForge

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Related Compounds

11-[5-(2-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-yl]-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,10a,11a,11b-hexadecahydrobenzo[a]carbazole
CID 171754349
8-oxa-1-azahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosane
CID 147264141
11,35-dioxa-1,2,26-triazatridecacyclo[23.19.1.12,9.126,33.03,8.010,18.012,17.021,45.027,32.034,42.036,41.020,47.044,46]heptatetracontane
CID 174068474
2-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl)-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 118228717
9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-10-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,8b-dodecahydrobiphenylen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 144809758
2,3,4-tris(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-1-[4-(4,6-dicyclohexyl-1,3,5-triazinan-2-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 153488855
heptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triacontane
CID 132990526
9-(3-cyclohexylcyclohexyl)-3-[9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-(4-cyclohexylcyclohexyl)-3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 161252152
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 21972
9-(3-cyclohexylcyclohexyl)-3-[3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326548
(1S,2S,6R,7R)-tricyclo[5.4.0.02,6]undecane
CID 101375325
11-methyl-11-azatricyclo[10.7.1.02,10]icosane
CID 166832080

Frequently Asked Questions

What is the IUPAC name of 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane?
The IUPAC name of 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane (CID 174121066) is 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane.
What is the SMILES notation for 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane?
The canonical SMILES for 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane is C1CCC2C(C1)CC1C3C2C2CCCCC2N3C2CCCC3C2N1C1CCCC2C4C5CCCCC5C5CCCCC5C4N3C21.
What is the InChIKey of 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane?
The InChIKey is WHPZEPWIJCBTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N3/c1-2-12-25-24(11-1)23-36-42-37(25)30-17-7-8-19-32(30)43(42)34-21-10-22-35-41(34)44(36)33-20-9-18-31-38-28-15-5-3-13-26(28)27-14-4-6-16-29(27)40(38)45(35)39(31)33/h24-42H,1-23H2.
What are the key properties of 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane?
2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane has a molecular weight of 612.00 g/mol, XLogP of 8.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,22,38-triazadodecacyclo[20.20.1.12,17.123,31.03,16.04,9.010,15.025,30.032,37.039,43.021,45.038,44]pentatetracontane is sourced from PubChem (CID 174121066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).