7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine

C30H31IN2 — CID 66827176

IUPAC7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine
SMILESCC(C)c1cc(C(C)C)c(-c2cnc3c4ccccc4c4cc(I)ccc4n23)c(C(C)C)c1
InChIInChI=1S/C30H31IN2/c1-17(2)20-13-24(18(3)4)29(25(14-20)19(5)6)28-16-32-30-23-10-8-7-9-22(23)26-15-21(31)11-12-27(26)33(28)30/h7-19H,1-6H3
InChIKeyDKBTTWNYCZKZKR-UHFFFAOYSA-N
MW546.50 g/mol
LogP9.28
Rot. Bonds4

About 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine

7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine (PubChem CID 66827176) has the molecular formula C30H31IN2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine.

Molecular Properties

Compound Name7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine
PubChem CID66827176
Molecular FormulaC30H31IN2
Molecular Weight546.50 g/mol
Exact Mass546.15
IUPAC Name7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine
SMILESCC(C)c1cc(C(C)C)c(-c2cnc3c4ccccc4c4cc(I)ccc4n23)c(C(C)C)c1
InChIInChI=1S/C30H31IN2/c1-17(2)20-13-24(18(3)4)29(25(14-20)19(5)6)28-16-32-30-23-10-8-7-9-22(23)26-15-21(31)11-12-27(26)33(28)30/h7-19H,1-6H3
InChIKeyDKBTTWNYCZKZKR-UHFFFAOYSA-N
XLogP9.28
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine?
The IUPAC name of 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine (CID 66827176) is 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine.
What is the SMILES notation for 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine?
The canonical SMILES for 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine is CC(C)c1cc(C(C)C)c(-c2cnc3c4ccccc4c4cc(I)ccc4n23)c(C(C)C)c1.
What is the InChIKey of 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine?
The InChIKey is DKBTTWNYCZKZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31IN2/c1-17(2)20-13-24(18(3)4)29(25(14-20)19(5)6)28-16-32-30-23-10-8-7-9-22(23)26-15-21(31)11-12-27(26)33(28)30/h7-19H,1-6H3.
What are the key properties of 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine?
7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine has a molecular weight of 546.50 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine is sourced from PubChem (CID 66827176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).