3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine

C44H36N4O — CID 70654394

IUPAC3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccccc3n12
InChIInChI=1S/C44H36N4O/c1-27(2)31-14-11-15-32(28(3)4)43(31)41-26-46-44-37-24-29(19-21-33(37)34-12-5-8-17-39(34)48(41)44)49-30-20-22-36-35-13-6-7-16-38(35)47(40(36)25-30)42-18-9-10-23-45-42/h5-28H,1-4H3
InChIKeyJPYMHHZDVYVJFT-UHFFFAOYSA-N
MW636.80 g/mol
LogP11.84
Rot. Bonds6

About 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine

3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine (PubChem CID 70654394) has the molecular formula C44H36N4O and a molecular weight of 636.80 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
PubChem CID70654394
Molecular FormulaC44H36N4O
Molecular Weight636.80 g/mol
Exact Mass636.29
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
SMILESCC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccccc3n12
InChIInChI=1S/C44H36N4O/c1-27(2)31-14-11-15-32(28(3)4)43(31)41-26-46-44-37-24-29(19-21-33(37)34-12-5-8-17-39(34)48(41)44)49-30-20-22-36-35-13-6-7-16-38(35)47(40(36)25-30)42-18-9-10-23-45-42/h5-28H,1-4H3
InChIKeyJPYMHHZDVYVJFT-UHFFFAOYSA-N
XLogP11.84
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine (CID 70654394) is 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine is CC(C)c1cccc(C(C)C)c1-c1cnc2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ccccc3n12.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine?
The InChIKey is JPYMHHZDVYVJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4O/c1-27(2)31-14-11-15-32(28(3)4)43(31)41-26-46-44-37-24-29(19-21-33(37)34-12-5-8-17-39(34)48(41)44)49-30-20-22-36-35-13-6-7-16-38(35)47(40(36)25-30)42-18-9-10-23-45-42/h5-28H,1-4H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine?
3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine has a molecular weight of 636.80 g/mol, XLogP of 11.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine is sourced from PubChem (CID 70654394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).