9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole

C50H38N4OS — CID 140952238

IUPAC9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(Oc4ccc5c6cc7sc8ccccc8c7cc6n(-c6ccccn6)c5c4)ccc3c3ccccc3n12
InChIInChI=1S/C50H38N4OS/c1-29(2)33-14-11-15-34(30(3)4)49(33)45-28-52-50-41-24-31(19-21-35(41)36-12-5-7-16-42(36)54(45)50)55-32-20-22-37-39-27-47-40(38-13-6-8-17-46(38)56-47)26-44(39)53(43(37)25-32)48-18-9-10-23-51-48/h5-30H,1-4H3
InChIKeyJGPVOJBQBHDYRJ-UHFFFAOYSA-N
MW742.95 g/mol
LogP14.21
Rot. Bonds6

About 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole

9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole (PubChem CID 140952238) has the molecular formula C50H38N4OS and a molecular weight of 742.95 g/mol. Its IUPAC name is 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
PubChem CID140952238
Molecular FormulaC50H38N4OS
Molecular Weight742.95 g/mol
Exact Mass742.28
IUPAC Name9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(Oc4ccc5c6cc7sc8ccccc8c7cc6n(-c6ccccn6)c5c4)ccc3c3ccccc3n12
InChIInChI=1S/C50H38N4OS/c1-29(2)33-14-11-15-34(30(3)4)49(33)45-28-52-50-41-24-31(19-21-35(41)36-12-5-7-16-42(36)54(45)50)55-32-20-22-37-39-27-47-40(38-13-6-8-17-46(38)56-47)26-44(39)53(43(37)25-32)48-18-9-10-23-51-48/h5-30H,1-4H3
InChIKeyJGPVOJBQBHDYRJ-UHFFFAOYSA-N
XLogP14.21
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.95
LogP ≤ 514.21
H-Bond Donors ≤ 50
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 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole (CID 140952238) is 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole is CC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(Oc4ccc5c6cc7sc8ccccc8c7cc6n(-c6ccccn6)c5c4)ccc3c3ccccc3n12.
What is the InChIKey of 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is JGPVOJBQBHDYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N4OS/c1-29(2)33-14-11-15-34(30(3)4)49(33)45-28-52-50-41-24-31(19-21-35(41)36-12-5-7-16-42(36)54(45)50)55-32-20-22-37-39-27-47-40(38-13-6-8-17-46(38)56-47)26-44(39)53(43(37)25-32)48-18-9-10-23-51-48/h5-30H,1-4H3.
What are the key properties of 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole?
9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 742.95 g/mol, XLogP of 14.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2,6-di(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridin-11-yl]oxy-11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 140952238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).