1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene

C32H52N8 — CID 10697879

IUPAC1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene
SMILESc1cc2ccc1CN1CCNCCN(CCNCC1)Cc1ccc(cc1)CN1CCNCCN(CCNCC1)C2
InChIInChI=1S/C32H52N8/c1-2-30-4-3-29(1)25-37-17-9-33-13-21-39(22-14-34-10-18-37)27-31-5-7-32(8-6-31)28-40-23-15-35-11-19-38(26-30)20-12-36-16-24-40/h1-8,33-36H,9-28H2
InChIKeyGYKFYABYPGKUKT-UHFFFAOYSA-N
MW548.82 g/mol
LogP0.99
Rot. Bonds

About 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene

1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene (PubChem CID 10697879) has the molecular formula C32H52N8 and a molecular weight of 548.82 g/mol. Its IUPAC name is 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene.

Molecular Properties

Compound Name1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene
PubChem CID10697879
Molecular FormulaC32H52N8
Molecular Weight548.82 g/mol
Exact Mass548.43
IUPAC Name1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene
SMILESc1cc2ccc1CN1CCNCCN(CCNCC1)Cc1ccc(cc1)CN1CCNCCN(CCNCC1)C2
InChIInChI=1S/C32H52N8/c1-2-30-4-3-29(1)25-37-17-9-33-13-21-39(22-14-34-10-18-37)27-31-5-7-32(8-6-31)28-40-23-15-35-11-19-38(26-30)20-12-36-16-24-40/h1-8,33-36H,9-28H2
InChIKeyGYKFYABYPGKUKT-UHFFFAOYSA-N
XLogP0.99
TPSA61.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.82
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene with MolForge

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Related Compounds

1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene
CID 10840372
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone
CID 10769955
1,5,7,11,15,17,21,24,29-nonazatetracyclo[19.5.5.23,6.216,19]pentatriaconta-3,5,16,18,32,34-hexaene
CID 102314844
11,16-dioxa-1,5,7,20,22,26,29,34-octazatetracyclo[24.5.5.23,6.221,24]tetraconta-3,5,21,23,37,39-hexaene
CID 102314848
9-oxa-1,17,20,25-tetrazapentacyclo[15.5.5.03,8.07,11.010,15]heptacosa-3(8),4,6,10(15),11,13-hexaene
CID 102158053
39-oxa-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.131,34]tritetraconta-6,8,19(41),20,22(40),31,33,42-octaene
CID 102503341
1,4,7,10-tetrazabicyclo[5.5.3]pentadecane
CID 15800439
1,8,11,14,17,22-hexazatetracyclo[15.2.1.13,6.18,11]docosa-3,5,9-triene
CID 142148014
1-(3,5-dimethoxyphenyl)piperazine
CID 2736205
7-methyl-1,4,7,10,13-pentazabicyclo[11.2.2]heptadecane
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Frequently Asked Questions

What is the IUPAC name of 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene?
The IUPAC name of 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene (CID 10697879) is 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene.
What is the SMILES notation for 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene?
The canonical SMILES for 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene is c1cc2ccc1CN1CCNCCN(CCNCC1)Cc1ccc(cc1)CN1CCNCCN(CCNCC1)C2.
What is the InChIKey of 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene?
The InChIKey is GYKFYABYPGKUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N8/c1-2-30-4-3-29(1)25-37-17-9-33-13-21-39(22-14-34-10-18-37)27-31-5-7-32(8-6-31)28-40-23-15-35-11-19-38(26-30)20-12-36-16-24-40/h1-8,33-36H,9-28H2.
What are the key properties of 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene?
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene has a molecular weight of 548.82 g/mol, XLogP of 0.99, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene is sourced from PubChem (CID 10697879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).