4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene

C32H30N4 — CID 160867842

IUPAC4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3ccncc23)C1
InChIInChI=1S/C32H30N4/c1-17(2)29-15-26-23-9-6-20(14-25(23)24-11-12-33-16-27(24)30(26)34-29)19-5-8-22-21(13-19)7-10-28-31(22)36-32(35-28)18(3)4/h5-6,8-9,11-14,16-18H,7,10,15H2,1-4H3,(H,35,36)
InChIKeyIGIVSETYGFRFBJ-UHFFFAOYSA-N
MW470.62 g/mol
LogP7.95
Rot. Bonds3

About 4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene

4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene (PubChem CID 160867842) has the molecular formula C32H30N4 and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene
PubChem CID160867842
Molecular FormulaC32H30N4
Molecular Weight470.62 g/mol
Exact Mass470.25
IUPAC Name4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3ccncc23)C1
InChIInChI=1S/C32H30N4/c1-17(2)29-15-26-23-9-6-20(14-25(23)24-11-12-33-16-27(24)30(26)34-29)19-5-8-22-21(13-19)7-10-28-31(22)36-32(35-28)18(3)4/h5-6,8-9,11-14,16-18H,7,10,15H2,1-4H3,(H,35,36)
InChIKeyIGIVSETYGFRFBJ-UHFFFAOYSA-N
XLogP7.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene?
The IUPAC name of 4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene (CID 160867842) is 4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene.
What is the SMILES notation for 4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene?
The canonical SMILES for 4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene is CC(C)C1=Nc2c(c3ccc(-c4ccc5c(c4)CCc4[nH]c(C(C)C)nc4-5)cc3c3ccncc23)C1.
What is the InChIKey of 4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene?
The InChIKey is IGIVSETYGFRFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4/c1-17(2)29-15-26-23-9-6-20(14-25(23)24-11-12-33-16-27(24)30(26)34-29)19-5-8-22-21(13-19)7-10-28-31(22)36-32(35-28)18(3)4/h5-6,8-9,11-14,16-18H,7,10,15H2,1-4H3,(H,35,36).
What are the key properties of 4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene?
4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene has a molecular weight of 470.62 g/mol, XLogP of 7.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,16-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene is sourced from PubChem (CID 160867842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).