7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene

C52H76N4O2 — CID 101121234

IUPAC7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene
SMILESCCCCCN1CCCCN(CCCCC)c2ccc(cc2)Oc2ccc(cc2)N(CCCCC)CCCCN(CCCCC)c2ccc(cc2)Oc2ccc1cc2
InChIInChI=1S/C52H76N4O2/c1-5-9-13-37-53-41-17-18-42-54(38-14-10-6-2)46-23-33-51(34-24-46)58-52-35-27-48(28-36-52)56(40-16-12-8-4)44-20-19-43-55(39-15-11-7-3)47-25-31-50(32-26-47)57-49-29-21-45(53)22-30-49/h21-36H,5-20,37-44H2,1-4H3
InChIKeyUTNQKVILZNFLIR-UHFFFAOYSA-N
MW789.21 g/mol
LogP14.53
Rot. Bonds16

About 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene

7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene (PubChem CID 101121234) has the molecular formula C52H76N4O2 and a molecular weight of 789.21 g/mol. Its IUPAC name is 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene.

Molecular Properties

Compound Name7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene
PubChem CID101121234
Molecular FormulaC52H76N4O2
Molecular Weight789.21 g/mol
Exact Mass788.60
IUPAC Name7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene
SMILESCCCCCN1CCCCN(CCCCC)c2ccc(cc2)Oc2ccc(cc2)N(CCCCC)CCCCN(CCCCC)c2ccc(cc2)Oc2ccc1cc2
InChIInChI=1S/C52H76N4O2/c1-5-9-13-37-53-41-17-18-42-54(38-14-10-6-2)46-23-33-51(34-24-46)58-52-35-27-48(28-36-52)56(40-16-12-8-4)44-20-19-43-55(39-15-11-7-3)47-25-31-50(32-26-47)57-49-29-21-45(53)22-30-49/h21-36H,5-20,37-44H2,1-4H3
InChIKeyUTNQKVILZNFLIR-UHFFFAOYSA-N
XLogP14.53
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.21
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene?
The IUPAC name of 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene (CID 101121234) is 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene.
What is the SMILES notation for 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene?
The canonical SMILES for 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene is CCCCCN1CCCCN(CCCCC)c2ccc(cc2)Oc2ccc(cc2)N(CCCCC)CCCCN(CCCCC)c2ccc(cc2)Oc2ccc1cc2.
What is the InChIKey of 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene?
The InChIKey is UTNQKVILZNFLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N4O2/c1-5-9-13-37-53-41-17-18-42-54(38-14-10-6-2)46-23-33-51(34-24-46)58-52-35-27-48(28-36-52)56(40-16-12-8-4)44-20-19-43-55(39-15-11-7-3)47-25-31-50(32-26-47)57-49-29-21-45(53)22-30-49/h21-36H,5-20,37-44H2,1-4H3.
What are the key properties of 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene?
7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene has a molecular weight of 789.21 g/mol, XLogP of 14.53, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,22,27-tetrapentyl-2,17-dioxa-7,12,22,27-tetrazapentacyclo[26.2.2.23,6.213,16.218,21]octatriaconta-1(30),3(38),4,6(37),13(36),14,16(35),18,20,28,31,33-dodecaene is sourced from PubChem (CID 101121234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).