3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene

C30H36N4 — CID 15472515

IUPAC3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene
SMILESc1ccc2c3cc(c-2cc1)CNCCCNCc1cc(c2cccccc1-2)CNCCCNC3
InChIInChI=1S/C30H36N4/c1-3-9-27-23-17-24(28(27)10-4-1)20-32-14-8-16-34-22-26-18-25(21-33-15-7-13-31-19-23)29-11-5-2-6-12-30(26)29/h1-6,9-12,17-18,31-34H,7-8,13-16,19-22H2
InChIKeyIIKZBQPHFUIDSE-UHFFFAOYSA-N
MW452.65 g/mol
LogP4.75
Rot. Bonds

About 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene

3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene (PubChem CID 15472515) has the molecular formula C30H36N4 and a molecular weight of 452.65 g/mol. Its IUPAC name is 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene.

Molecular Properties

Compound Name3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene
PubChem CID15472515
Molecular FormulaC30H36N4
Molecular Weight452.65 g/mol
Exact Mass452.29
IUPAC Name3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene
SMILESc1ccc2c3cc(c-2cc1)CNCCCNCc1cc(c2cccccc1-2)CNCCCNC3
InChIInChI=1S/C30H36N4/c1-3-9-27-23-17-24(28(27)10-4-1)20-32-14-8-16-34-22-26-18-25(21-33-15-7-13-31-19-23)29-11-5-2-6-12-30(26)29/h1-6,9-12,17-18,31-34H,7-8,13-16,19-22H2
InChIKeyIIKZBQPHFUIDSE-UHFFFAOYSA-N
XLogP4.75
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene?
The IUPAC name of 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene (CID 15472515) is 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene.
What is the SMILES notation for 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene?
The canonical SMILES for 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene is c1ccc2c3cc(c-2cc1)CNCCCNCc1cc(c2cccccc1-2)CNCCCNC3.
What is the InChIKey of 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene?
The InChIKey is IIKZBQPHFUIDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4/c1-3-9-27-23-17-24(28(27)10-4-1)20-32-14-8-16-34-22-26-18-25(21-33-15-7-13-31-19-23)29-11-5-2-6-12-30(26)29/h1-6,9-12,17-18,31-34H,7-8,13-16,19-22H2.
What are the key properties of 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene?
3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene has a molecular weight of 452.65 g/mol, XLogP of 4.75, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,19,23-tetrazapentacyclo[23.7.1.19,17.010,16.026,32]tetratriaconta-1(33),9(34),10,12,14,16,25,27,29,31-decaene is sourced from PubChem (CID 15472515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).