3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C53H49N5O — CID 140949738

IUPAC3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(Oc4ccc5c6ccncc6n6c(-c7c(C(C)C)cccc7C(C)C)cnc6c5c4)ccc3c3ccccc3n12
InChIInChI=1S/C53H49N5O/c1-30(2)36-14-11-15-37(31(3)4)50(36)48-28-55-52-44-25-34(19-21-40(44)42-13-9-10-18-46(42)57(48)52)59-35-20-22-41-43-23-24-54-27-47(43)58-49(29-56-53(58)45(41)26-35)51-38(32(5)6)16-12-17-39(51)33(7)8/h9-33H,1-8H3
InChIKeyDGBFUWPFCPKUAK-UHFFFAOYSA-N
MW772.01 g/mol
LogP14.61
Rot. Bonds8

About 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 140949738) has the molecular formula C53H49N5O and a molecular weight of 772.01 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
PubChem CID140949738
Molecular FormulaC53H49N5O
Molecular Weight772.01 g/mol
Exact Mass771.39
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(Oc4ccc5c6ccncc6n6c(-c7c(C(C)C)cccc7C(C)C)cnc6c5c4)ccc3c3ccccc3n12
InChIInChI=1S/C53H49N5O/c1-30(2)36-14-11-15-37(31(3)4)50(36)48-28-55-52-44-25-34(19-21-40(44)42-13-9-10-18-46(42)57(48)52)59-35-20-22-41-43-23-24-54-27-47(43)58-49(29-56-53(58)45(41)26-35)51-38(32(5)6)16-12-17-39(51)33(7)8/h9-33H,1-8H3
InChIKeyDGBFUWPFCPKUAK-UHFFFAOYSA-N
XLogP14.61
TPSA56.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.01
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 140949738) is 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is CC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(Oc4ccc5c6ccncc6n6c(-c7c(C(C)C)cccc7C(C)C)cnc6c5c4)ccc3c3ccccc3n12.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The InChIKey is DGBFUWPFCPKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N5O/c1-30(2)36-14-11-15-37(31(3)4)50(36)48-28-55-52-44-25-34(19-21-40(44)42-13-9-10-18-46(42)57(48)52)59-35-20-22-41-43-23-24-54-27-47(43)58-49(29-56-53(58)45(41)26-35)51-38(32(5)6)16-12-17-39(51)33(7)8/h9-33H,1-8H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 772.01 g/mol, XLogP of 14.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 140949738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).