4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene

C32H26N8 — CID 136642637

IUPAC4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene
SMILESCC(C)c1nc2c3ccc(-c4ccc5c(c4)c4nccnc4c4[nH]c(C(C)C)nc54)cc3c3c[nH]ncc3c2n1
InChIInChI=1S/C32H26N8/c1-15(2)31-37-26-19-7-5-17(11-21(19)23-13-35-36-14-24(23)28(26)39-31)18-6-8-20-22(12-18)25-29(34-10-9-33-25)30-27(20)38-32(40-30)16(3)4/h5-16,35H,1-4H3,(H,38,40)
InChIKeyGFPMAHVMRKYWSB-UHFFFAOYSA-N
MW522.62 g/mol
LogP7.55
Rot. Bonds3

About 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene

4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene (PubChem CID 136642637) has the molecular formula C32H26N8 and a molecular weight of 522.62 g/mol. Its IUPAC name is 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene.

Molecular Properties

Compound Name4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene
PubChem CID136642637
Molecular FormulaC32H26N8
Molecular Weight522.62 g/mol
Exact Mass522.23
IUPAC Name4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene
SMILESCC(C)c1nc2c3ccc(-c4ccc5c(c4)c4nccnc4c4[nH]c(C(C)C)nc54)cc3c3c[nH]ncc3c2n1
InChIInChI=1S/C32H26N8/c1-15(2)31-37-26-19-7-5-17(11-21(19)23-13-35-36-14-24(23)28(26)39-31)18-6-8-20-22(12-18)25-29(34-10-9-33-25)30-27(20)38-32(40-30)16(3)4/h5-16,35H,1-4H3,(H,38,40)
InChIKeyGFPMAHVMRKYWSB-UHFFFAOYSA-N
XLogP7.55
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene?
The IUPAC name of 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene (CID 136642637) is 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene.
What is the SMILES notation for 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene?
The canonical SMILES for 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene is CC(C)c1nc2c3ccc(-c4ccc5c(c4)c4nccnc4c4[nH]c(C(C)C)nc54)cc3c3c[nH]ncc3c2n1.
What is the InChIKey of 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene?
The InChIKey is GFPMAHVMRKYWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N8/c1-15(2)31-37-26-19-7-5-17(11-21(19)23-13-35-36-14-24(23)28(26)39-31)18-6-8-20-22(12-18)25-29(34-10-9-33-25)30-27(20)38-32(40-30)16(3)4/h5-16,35H,1-4H3,(H,38,40).
What are the key properties of 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene?
4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene has a molecular weight of 522.62 g/mol, XLogP of 7.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-15-(4-propan-2-yl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-octaen-15-yl)-3,5,9,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2,4,6,8,11,14,16-octaene is sourced from PubChem (CID 136642637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).