20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene

C35H49N3 — CID 123641624

IUPAC20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene
SMILESCCCCCC1(C)CC(C)(C)c2cc3nc4c5c(C(C)(CC)CC)cccc5nc(C(C)(C)C)n4c3cc21
InChIInChI=1S/C35H49N3/c1-11-14-15-19-35(10)22-33(7,8)24-20-27-28(21-25(24)35)38-30(36-27)29-23(34(9,12-2)13-3)17-16-18-26(29)37-31(38)32(4,5)6/h16-18,20-21H,11-15,19,22H2,1-10H3
InChIKeyULIBWMFPWWNRSK-UHFFFAOYSA-N
MW511.80 g/mol
LogP9.93
Rot. Bonds7

About 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene

20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene (PubChem CID 123641624) has the molecular formula C35H49N3 and a molecular weight of 511.80 g/mol. Its IUPAC name is 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene.

Molecular Properties

Compound Name20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene
PubChem CID123641624
Molecular FormulaC35H49N3
Molecular Weight511.80 g/mol
Exact Mass511.39
IUPAC Name20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene
SMILESCCCCCC1(C)CC(C)(C)c2cc3nc4c5c(C(C)(CC)CC)cccc5nc(C(C)(C)C)n4c3cc21
InChIInChI=1S/C35H49N3/c1-11-14-15-19-35(10)22-33(7,8)24-20-27-28(21-25(24)35)38-30(36-27)29-23(34(9,12-2)13-3)17-16-18-26(29)37-31(38)32(4,5)6/h16-18,20-21H,11-15,19,22H2,1-10H3
InChIKeyULIBWMFPWWNRSK-UHFFFAOYSA-N
XLogP9.93
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.80
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene with MolForge

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Related Compounds

20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene;ethane;ethene;pentane;6-phenyl-N-(6-phenyl-2-pyridinyl)-N-(2,4,6-trimethylphenyl)pyridin-2-amine;platinum(2+)
CID 178110379
butane;6-tert-butyl-9,10-dimethylbenzimidazolo[1,2-c]quinazoline;ethane
CID 144768129
12-tert-butyl-5,5,7,7,19,21-hexamethyl-20-methylidene-11,13-diaza-1-azoniaheptacyclo[12.7.2.02,10.04,8.011,22.018,23.019,21]tricosa-1(22),2(10),3,8,12,14,16,18(23)-octaene
CID 147630734
6,10-ditert-butyl-1,19-dimethyl-5,7,9,15-tetrazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8(13),9,11,14,17-octaene
CID 118372398
20-tert-butyl-16-[2-[3-[2-(20-tert-butyl-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]-5-[2-[4-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-5,5,7,7-tetramethyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
CID 166806204
CID 149012346
CID 149012346
butane;6-tert-butylbenzimidazolo[1,2-c]quinazoline;ethane;ethene
CID 145369484
6,9,14-tritert-butyl-8,10,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11,13,15-octaene
CID 140607275
6-tert-butyl-3-methylbenzimidazolo[1,2-c]quinazoline
CID 70651848
CID 140687808
CID 140687808
2-tert-butyl-1-pentylbenzimidazole
CID 17000368
12-tert-butyl-19,20-diethyl-5,5,6,6,7,7,19,20-octamethyl-11,13-diaza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene
CID 123980496

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene?
The IUPAC name of 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene (CID 123641624) is 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene.
What is the SMILES notation for 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene?
The canonical SMILES for 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene is CCCCCC1(C)CC(C)(C)c2cc3nc4c5c(C(C)(CC)CC)cccc5nc(C(C)(C)C)n4c3cc21.
What is the InChIKey of 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene?
The InChIKey is ULIBWMFPWWNRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N3/c1-11-14-15-19-35(10)22-33(7,8)24-20-27-28(21-25(24)35)38-30(36-27)29-23(34(9,12-2)13-3)17-16-18-26(29)37-31(38)32(4,5)6/h16-18,20-21H,11-15,19,22H2,1-10H3.
What are the key properties of 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene?
20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene has a molecular weight of 511.80 g/mol, XLogP of 9.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-tert-butyl-5,7,7-trimethyl-14-(3-methylpentan-3-yl)-5-pentyl-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13,15,17,19-octaene is sourced from PubChem (CID 123641624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).