phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone

C100H68N4O4 — CID 139044506

IUPACphenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone
SMILESO=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12
InChIInChI=1S/4C25H17NO/c4*27-25(19-11-5-2-6-12-19)24-22-17-20(18-9-3-1-4-10-18)14-15-21(22)23-13-7-8-16-26(23)24/h4*1-17H
InChIKeyKIFPDZUAWHWQNS-UHFFFAOYSA-N
MW1389.67 g/mol
LogP23.96
Rot. Bonds12

About phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone

phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone (PubChem CID 139044506) has the molecular formula C100H68N4O4 and a molecular weight of 1389.67 g/mol. Its IUPAC name is phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone.

Molecular Properties

Compound Namephenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone
PubChem CID139044506
Molecular FormulaC100H68N4O4
Molecular Weight1389.67 g/mol
Exact Mass1388.52
IUPAC Namephenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone
SMILESO=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12
InChIInChI=1S/4C25H17NO/c4*27-25(19-11-5-2-6-12-19)24-22-17-20(18-9-3-1-4-10-18)14-15-21(22)23-13-7-8-16-26(23)24/h4*1-17H
InChIKeyKIFPDZUAWHWQNS-UHFFFAOYSA-N
XLogP23.96
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.67
LogP ≤ 523.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[[4-[[3-(2-Oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 54586693
1-[1-[[4-[[3-(2-Oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 54586694
N-[(4-fluorophenyl)methyl]-2,3,4-tri(indolizin-6-yl)benzamide
CID 71062121
1-[1-[3-(4-Benzoylpiperidin-1-yl)-2-methylpropyl]indol-3-yl]ethanone;1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]indol-3-yl]-3-methylbutan-1-one;1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 157414943
(7,9-difluoro-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(4-fluorophenyl)-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone;phenyl-[8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium-3-yl]methanone
CID 158023527
[4-[6-(2,4-Difluorobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-phenylmethanone;[4-[6-(4-hexylbenzene-6-id-1-yl)-3-pyridinyl]phenyl]-(4-methylphenyl)methanone;[4-[6-(4-hexylbenzene-6-id-1-yl)-3-pyridinyl]phenyl]-phenylmethanone;[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]phenyl]-(2,4,6-trimethylphenyl)methanone;phenyl-[4-(6-phenyl-3-pyridinyl)phenyl]methanone;[4-(6-phenyl-3-pyridinyl)phenyl]-[4-(trifluoromethyl)phenyl]methanone;platinum
CID 160368421
(10,11-Dimethylisoindolo[1,2-a]isoquinolin-8-yl)-phenylmethanone
CID 25224378
(8,9-Dimethylpyrido[1,2-b]isoindol-6-yl)-phenylmethanone
CID 102033854
Phenyl-(2,8,9-trimethylpyrido[1,2-b]isoindol-6-yl)methanone
CID 135011268
(8,9-Dimethylpyrido[1,2-b]isoindol-6-yl)-(4-ethylphenyl)methanone
CID 135011271
[3,5-Di(carbazol-9-yl)phenyl]-pyridin-4-ylmethanone
CID 168339006
[1-[2-[[2-(3-Benzoylpyrrolo[2,1-a]isoquinolin-4-ium-1-id-1-yl)phenyl]disulfanyl]phenyl]pyrrolo[2,1-a]isoquinolin-4-ium-3-id-3-yl]-phenylmethanone
CID 168353704

Frequently Asked Questions

What is the IUPAC name of phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone?
The IUPAC name of phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone (CID 139044506) is phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone.
What is the SMILES notation for phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone?
The canonical SMILES for phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone is O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.O=C(c1ccccc1)c1c2cc(-c3ccccc3)ccc2c2ccccn12.
What is the InChIKey of phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone?
The InChIKey is KIFPDZUAWHWQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H17NO/c4*27-25(19-11-5-2-6-12-19)24-22-17-20(18-9-3-1-4-10-18)14-15-21(22)23-13-7-8-16-26(23)24/h4*1-17H.
What are the key properties of phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone?
phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone has a molecular weight of 1389.67 g/mol, XLogP of 23.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone is sourced from PubChem (CID 139044506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).