3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene

C30H28N4 — CID 134941604

IUPAC3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene
SMILESC1=CN2Cc3c4ccccc4c(c4ccccc34)CN3C=CN(Cc4ccc(cc4)CN1C2)C3
InChIInChI=1S/C30H28N4/c1-2-6-26-25(5-1)29-19-33-15-13-31(21-33)17-23-9-11-24(12-10-23)18-32-14-16-34(22-32)20-30(26)28-8-4-3-7-27(28)29/h1-16H,17-22H2
InChIKeyRHIMVRAHVQOGQE-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.80
Rot. Bonds

About 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene

3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene (PubChem CID 134941604) has the molecular formula C30H28N4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene.

Molecular Properties

Compound Name3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene
PubChem CID134941604
Molecular FormulaC30H28N4
Molecular Weight444.58 g/mol
Exact Mass444.23
IUPAC Name3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene
SMILESC1=CN2Cc3c4ccccc4c(c4ccccc34)CN3C=CN(Cc4ccc(cc4)CN1C2)C3
InChIInChI=1S/C30H28N4/c1-2-6-26-25(5-1)29-19-33-15-13-31(21-33)17-23-9-11-24(12-10-23)18-32-14-16-34(22-32)20-30(26)28-8-4-3-7-27(28)29/h1-16H,17-22H2
InChIKeyRHIMVRAHVQOGQE-UHFFFAOYSA-N
XLogP5.80
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene?
The IUPAC name of 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene (CID 134941604) is 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene.
What is the SMILES notation for 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene?
The canonical SMILES for 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene is C1=CN2Cc3c4ccccc4c(c4ccccc34)CN3C=CN(Cc4ccc(cc4)CN1C2)C3.
What is the InChIKey of 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene?
The InChIKey is RHIMVRAHVQOGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4/c1-2-6-26-25(5-1)29-19-33-15-13-31(21-33)17-23-9-11-24(12-10-23)18-32-14-16-34(22-32)20-30(26)28-8-4-3-7-27(28)29/h1-16H,17-22H2.
What are the key properties of 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene?
3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene has a molecular weight of 444.58 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,13,16-tetrazaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,8(33),9,11(32),14,18(30),19,21,23,26,28-dodecaene is sourced from PubChem (CID 134941604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).