1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene

C15H21N11 — CID 134974949

IUPAC1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene
SMILESc1c2nnn1CCN1CCn3cc(nn3)CN(C2)Cc2cn(nn2)CC1
InChIInChI=1S/C15H21N11/c1-4-24-10-13(16-19-24)7-23-8-14-11-25(20-17-14)5-2-22(1)3-6-26-12-15(9-23)18-21-26/h10-12H,1-9H2
InChIKeyMJEVUMMECKDYDM-UHFFFAOYSA-N
MW355.41 g/mol
LogP-1.01
Rot. Bonds

About 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene

1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene (PubChem CID 134974949) has the molecular formula C15H21N11 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene.

Molecular Properties

Compound Name1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene
PubChem CID134974949
Molecular FormulaC15H21N11
Molecular Weight355.41 g/mol
Exact Mass355.20
IUPAC Name1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene
SMILESc1c2nnn1CCN1CCn3cc(nn3)CN(C2)Cc2cn(nn2)CC1
InChIInChI=1S/C15H21N11/c1-4-24-10-13(16-19-24)7-23-8-14-11-25(20-17-14)5-2-22(1)3-6-26-12-15(9-23)18-21-26/h10-12H,1-9H2
InChIKeyMJEVUMMECKDYDM-UHFFFAOYSA-N
XLogP-1.01
TPSA98.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.41
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene?
The IUPAC name of 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene (CID 134974949) is 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene.
What is the SMILES notation for 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene?
The canonical SMILES for 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene is c1c2nnn1CCN1CCn3cc(nn3)CN(C2)Cc2cn(nn2)CC1.
What is the InChIKey of 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene?
The InChIKey is MJEVUMMECKDYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N11/c1-4-24-10-13(16-19-24)7-23-8-14-11-25(20-17-14)5-2-22(1)3-6-26-12-15(9-23)18-21-26/h10-12H,1-9H2.
What are the key properties of 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene?
1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene has a molecular weight of 355.41 g/mol, XLogP of -1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6,9,12,13,14,19,20,21-undecazapentacyclo[7.7.7.13,6.112,15.118,21]hexacosa-3(26),4,13,15(25),18(24),19-hexaene is sourced from PubChem (CID 134974949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).