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

C34H28N6 — CID 136642631

IUPAC4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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)c4ccccc4c4nc(C(C)C)[nH]c54)cc3c3c[nH]ncc3c2n1
InChIInChI=1S/C34H28N6/c1-17(2)33-37-29-22-8-6-5-7-21(22)25-13-19(9-11-23(25)30(29)38-33)20-10-12-24-26(14-20)27-15-35-36-16-28(27)32-31(24)39-34(40-32)18(3)4/h5-18,35H,1-4H3,(H,37,38)
InChIKeyVPZZHIAJFWYMOS-UHFFFAOYSA-N
MW520.64 g/mol
LogP8.76
Rot. Bonds3

About 4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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 136642631) has the molecular formula C34H28N6 and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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 CID136642631
Molecular FormulaC34H28N6
Molecular Weight520.64 g/mol
Exact Mass520.24
IUPAC Name4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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)c4ccccc4c4nc(C(C)C)[nH]c54)cc3c3c[nH]ncc3c2n1
InChIInChI=1S/C34H28N6/c1-17(2)33-37-29-22-8-6-5-7-21(22)25-13-19(9-11-23(25)30(29)38-33)20-10-12-24-26(14-20)27-15-35-36-16-28(27)32-31(24)39-34(40-32)18(3)4/h5-18,35H,1-4H3,(H,37,38)
InChIKeyVPZZHIAJFWYMOS-UHFFFAOYSA-N
XLogP8.76
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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 136642631) is 4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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)c4ccccc4c4nc(C(C)C)[nH]c54)cc3c3c[nH]ncc3c2n1.
What is the InChIKey of 4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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 VPZZHIAJFWYMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6/c1-17(2)33-37-29-22-8-6-5-7-21(22)25-13-19(9-11-23(25)30(29)38-33)20-10-12-24-26(14-20)27-15-35-36-16-28(27)32-31(24)39-34(40-32)18(3)4/h5-18,35H,1-4H3,(H,37,38).
What are the key properties of 4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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 520.64 g/mol, XLogP of 8.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-15-(2-propan-2-yl-3H-phenanthro[9,10-d]imidazol-6-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 136642631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).