2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene

C28H48N8 — CID 101443367

IUPAC2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene
SMILESc1cc2cc(c1)NCCCNCCNCCCNc1cccc(c1)NCCCNCCNCCCN2
InChIInChI=1S/C28H48N8/c1-7-25-23-26(8-1)34-16-4-12-30-20-22-32-14-6-18-36-28-10-2-9-27(24-28)35-17-5-13-31-21-19-29-11-3-15-33-25/h1-2,7-10,23-24,29-36H,3-6,11-22H2
InChIKeyIWQGXPKDFHOZDA-UHFFFAOYSA-N
MW496.75 g/mol
LogP2.97
Rot. Bonds

About 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene

2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene (PubChem CID 101443367) has the molecular formula C28H48N8 and a molecular weight of 496.75 g/mol. Its IUPAC name is 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene.

Molecular Properties

Compound Name2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene
PubChem CID101443367
Molecular FormulaC28H48N8
Molecular Weight496.75 g/mol
Exact Mass496.40
IUPAC Name2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene
SMILESc1cc2cc(c1)NCCCNCCNCCCNc1cccc(c1)NCCCNCCNCCCN2
InChIInChI=1S/C28H48N8/c1-7-25-23-26(8-1)34-16-4-12-30-20-22-32-14-6-18-36-28-10-2-9-27(24-28)35-17-5-13-31-21-19-29-11-3-15-33-25/h1-2,7-10,23-24,29-36H,3-6,11-22H2
InChIKeyIWQGXPKDFHOZDA-UHFFFAOYSA-N
XLogP2.97
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 52.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene with MolForge

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Related Compounds

2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene
CID 101443368
2,5,8,11-tetrazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
CID 45118125
2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
CID 86069022
6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene
CID 11371481
6,10,13,17,30,34,37,41,54,58,61,65-dodecazadecacyclo[64.6.2.222,25.246,49.05,72.018,23.042,47.070,74.029,77.053,75]octaheptaconta-1(73),2,4,18,20,22(78),23,25(77),26,28,42,44,46,48,50,52,66,68,70(74),71,75-henicosaene
CID 11159030
3,7,10,13,17-pentazabicyclo[17.3.1]tricosa-1(23),19,21-triene
CID 165352114
6,10,14,18,31,35,39,43,56,60,64,68-dodecazadecacyclo[67.6.2.223,26.248,51.05,75.019,24.044,49.073,77.030,80.055,78]henoctaconta-1(76),2,4,19,21,23(81),24,26(80),27,29,44,46,48,50,52,54,69,71,73(77),74,78-henicosaene
CID 11205486
ruthenium(2+);1,4,8,11-tetrazacyclotetradecane;dichloride
CID 173279674
manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
CID 67604372
1,4,8,11-tetrazacyclotetradecane;1,4,7-triazonane
CID 159801771
1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 23302195
1,4,7,10-tetrazacyclotridecane
CID 11478723

Frequently Asked Questions

What is the IUPAC name of 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene?
The IUPAC name of 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene (CID 101443367) is 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene.
What is the SMILES notation for 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene?
The canonical SMILES for 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene is c1cc2cc(c1)NCCCNCCNCCCNc1cccc(c1)NCCCNCCNCCCN2.
What is the InChIKey of 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene?
The InChIKey is IWQGXPKDFHOZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N8/c1-7-25-23-26(8-1)34-16-4-12-30-20-22-32-14-6-18-36-28-10-2-9-27(24-28)35-17-5-13-31-21-19-29-11-3-15-33-25/h1-2,7-10,23-24,29-36H,3-6,11-22H2.
What are the key properties of 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene?
2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene has a molecular weight of 496.75 g/mol, XLogP of 2.97, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene is sourced from PubChem (CID 101443367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).