(9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

C28H22N2O2 — CID 7304716

IUPAC(9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(O)cc1)c1c(ccc3ncccc13)N2
InChIInChI=1S/C28H22N2O2/c31-20-10-8-18(9-11-20)26-27-21-7-4-14-29-22(21)12-13-23(27)30-24-15-19(16-25(32)28(24)26)17-5-2-1-3-6-17/h1-14,19,26,30-31H,15-16H2/t19-,26+/m0/s1
InChIKeyARAQZWINIFDUFK-AFMDSPMNSA-N
MW418.50 g/mol
LogP5.90
Rot. Bonds2

About (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one

(9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (PubChem CID 7304716) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name(9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
PubChem CID7304716
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name(9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
SMILESO=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(O)cc1)c1c(ccc3ncccc13)N2
InChIInChI=1S/C28H22N2O2/c31-20-10-8-18(9-11-20)26-27-21-7-4-14-29-22(21)12-13-23(27)30-24-15-19(16-25(32)28(24)26)17-5-2-1-3-6-17/h1-14,19,26,30-31H,15-16H2/t19-,26+/m0/s1
InChIKeyARAQZWINIFDUFK-AFMDSPMNSA-N
XLogP5.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one with MolForge

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Related Compounds

[2-methoxy-4-[(9S,12S)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-12-yl]phenyl] acetate
CID 1267265
(4R,7S)-4-(4-hydroxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911220
11-(4-methylphenyl)-7,8,9,11-tetrahydrocyclopenta[b][4,7]phenanthrolin-10-one
CID 71518099
12-(4-bromophenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 16761488
(12R)-12-pyridin-4-yl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 42558693
methyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5131549
(12R)-12-pyridin-3-yl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 714131
(9S,12R)-9-(furan-2-yl)-12-(3,4,5-trimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 6558641
benzyl (4S,7R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1360341
7-(4-chlorophenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910946
(4S,7R)-7-(4-hydroxyphenyl)-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911439
(12R)-12-(4-propoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 7123706

Frequently Asked Questions

What is the IUPAC name of (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one (CID 7304716) is (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(O)cc1)c1c(ccc3ncccc13)N2.
What is the InChIKey of (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
The InChIKey is ARAQZWINIFDUFK-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H22N2O2/c31-20-10-8-18(9-11-20)26-27-21-7-4-14-29-22(21)12-13-23(27)30-24-15-19(16-25(32)28(24)26)17-5-2-1-3-6-17/h1-14,19,26,30-31H,15-16H2/t19-,26+/m0/s1.
What are the key properties of (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one?
(9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one has a molecular weight of 418.50 g/mol, XLogP of 5.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12R)-12-(4-hydroxyphenyl)-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 7304716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).