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

C32H52N8 — CID 10840372

IUPAC1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene
SMILESc1cc2cc(c1)CN1CCNCCN(CCNCC1)Cc1ccc(cc1)CN1CCNCCN(CCNCC1)C2
InChIInChI=1S/C32H52N8/c1-2-31-24-32(3-1)28-40-22-14-35-10-18-38(19-11-36-15-23-40)26-30-6-4-29(5-7-30)25-37-16-8-33-12-20-39(27-31)21-13-34-9-17-37/h1-7,24,33-36H,8-23,25-28H2
InChIKeyURZUZBPRYWCUCC-UHFFFAOYSA-N
MW548.82 g/mol
LogP0.99
Rot. Bonds

About 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

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 (PubChem CID 10840372) has the molecular formula C32H52N8 and a molecular weight of 548.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene
PubChem CID10840372
Molecular FormulaC32H52N8
Molecular Weight548.82 g/mol
Exact Mass548.43
IUPAC Name1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene
SMILESc1cc2cc(c1)CN1CCNCCN(CCNCC1)Cc1ccc(cc1)CN1CCNCCN(CCNCC1)C2
InChIInChI=1S/C32H52N8/c1-2-31-24-32(3-1)28-40-22-14-35-10-18-38(19-11-36-15-23-40)26-30-6-4-29(5-7-30)25-37-16-8-33-12-20-39(27-31)21-13-34-9-17-37/h1-7,24,33-36H,8-23,25-28H2
InChIKeyURZUZBPRYWCUCC-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 1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene with MolForge

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Related Compounds

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
carbonic acid;bis(copper(1+));1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene
CID 6394272
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
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
3,7,10,13,17-pentazabicyclo[17.3.1]tricosa-1(23),19,21-triene
CID 165352114
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
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
3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 11800633
5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene
CID 134238353
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc2cc(c1)CN1CCNCCN(CCNCC1)Cc1ccc(cc1)CN1CCNCCN(CCNCC1)C2.
What is the InChIKey of 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?
The InChIKey is URZUZBPRYWCUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N8/c1-2-31-24-32(3-1)28-40-22-14-35-10-18-38(19-11-36-15-23-40)26-30-6-4-29(5-7-30)25-37-16-8-33-12-20-39(27-31)21-13-34-9-17-37/h1-7,24,33-36H,8-23,25-28H2.
What are the key properties of 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?
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 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 1,8,11,14,22,25,30,36-octazapentacyclo[20.5.5.58,14.23,6.116,20]tetraconta-3(40),4,6(39),16,18,20(33)-hexaene is sourced from PubChem (CID 10840372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).